16119 lines
676 KiB
Plaintext
16119 lines
676 KiB
Plaintext
|
||
|
||
************************************************************************
|
||
*************** Dalton - An Electronic Structure Program ***************
|
||
************************************************************************
|
||
|
||
This is output from DALTON release Dalton2017.alpha (2017)
|
||
( Web site: http://daltonprogram.org )
|
||
|
||
----------------------------------------------------------------------------
|
||
|
||
NOTE:
|
||
|
||
Dalton is an experimental code for the evaluation of molecular
|
||
properties using (MC)SCF, DFT, CI, and CC wave functions.
|
||
The authors accept no responsibility for the performance of
|
||
the code or for the correctness of the results.
|
||
|
||
The code (in whole or part) is provided under a licence and
|
||
is not to be reproduced for further distribution without
|
||
the written permission of the authors or their representatives.
|
||
|
||
See the home page "http://daltonprogram.org" for further information.
|
||
|
||
If results obtained with this code are published,
|
||
the appropriate citations would be both of:
|
||
|
||
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
|
||
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
|
||
P. Dahle, E. K. Dalskov, U. Ekstroem,
|
||
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
|
||
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
|
||
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
|
||
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
|
||
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
|
||
P. Joergensen, J. Kauczor, S. Kirpekar,
|
||
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
|
||
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
|
||
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
|
||
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
|
||
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
|
||
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
|
||
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
|
||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
|
||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
|
||
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
|
||
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
|
||
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
|
||
and H. Agren,
|
||
"The Dalton quantum chemistry program system",
|
||
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
|
||
|
||
and
|
||
|
||
Dalton, a Molecular Electronic Structure Program,
|
||
Release Dalton2017.alpha (2017), see http://daltonprogram.org
|
||
----------------------------------------------------------------------------
|
||
|
||
Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
|
||
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
|
||
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
|
||
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
|
||
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
|
||
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
|
||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
|
||
Ove Christiansen, Aarhus University, Denmark (CC module)
|
||
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
|
||
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
|
||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
|
||
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
|
||
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
|
||
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
|
||
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
|
||
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
|
||
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
|
||
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
|
||
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
|
||
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
|
||
Kasper Hald, Aarhus University, Denmark (CC module)
|
||
Asger Halkier, Aarhus University, Denmark (CC module)
|
||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
|
||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
|
||
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
|
||
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
|
||
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
|
||
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
|
||
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
|
||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
|
||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
|
||
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
|
||
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
|
||
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
|
||
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
|
||
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
|
||
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
|
||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
|
||
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
|
||
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
|
||
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
|
||
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
|
||
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
|
||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
|
||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
|
||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
|
||
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
|
||
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
|
||
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
|
||
Anders Osted, Copenhagen University, Denmark (QM/MM)
|
||
Martin J. Packer, University of Sheffield, UK (SOPPA)
|
||
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
|
||
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
|
||
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
|
||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:29 2019
|
||
Host name : nazare014.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
*CCEXCI
|
||
.NCCEXCI
|
||
3 3 3 3 3 3 3 3
|
||
3 3 3 3 3 3 3 3
|
||
**END OF DALTON INPUT
|
||
|
||
|
||
Content of the .mol file
|
||
----------------------------
|
||
|
||
BASIS
|
||
cc-pVTZ
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
AtomTypes=1 Charge=0 Cartesian
|
||
Charge=9.0 Atoms=2
|
||
F 0.0000000 0.0000000000 0.000
|
||
F 0.00000000 0.0000000000 1.700
|
||
|
||
|
||
*******************************************************************
|
||
*********** Output from DALTON general input processing ***********
|
||
*******************************************************************
|
||
|
||
--------------------------------------------------------------------------------
|
||
Overall default print level: 0
|
||
Print level for DALTON.STAT: 1
|
||
|
||
HERMIT 1- and 2-electron integral sections will be executed
|
||
"Old" integral transformation used (limited to max 255 basis functions)
|
||
Wave function sections will be executed (SIRIUS module)
|
||
--------------------------------------------------------------------------------
|
||
|
||
|
||
****************************************************************************
|
||
*************** Output of molecule and basis set information ***************
|
||
****************************************************************************
|
||
|
||
|
||
The two title cards from your ".mol" input:
|
||
------------------------------------------------------------------------
|
||
1: N2/Scan
|
||
2: Dalton Run w/o symmetry
|
||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
|
||
Nuclear charge: 9.00000
|
||
Number of symmetry independent centers: 2
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 9 :
|
||
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
|
||
|
||
|
||
SYMADD: Requested addition of symmetry
|
||
--------------------------------------
|
||
|
||
Symmetry test threshold: 5.00E-06
|
||
|
||
@ The molecule is centered at center of mass and rotated
|
||
@ so principal axes of inertia are along coordinate axes.
|
||
|
||
Symmetry class found: D(oo,h)
|
||
|
||
Symmetry Independent Centres
|
||
----------------------------
|
||
9 : 0.00000000 0.00000000 0.85000000 Isotope 1
|
||
|
||
The following elements were found: X Y Z
|
||
|
||
|
||
SYMGRP: Point group information
|
||
-------------------------------
|
||
|
||
@ Full point group is: D(oo,h)
|
||
@ Represented as: D2h
|
||
|
||
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
|
||
|
||
|
||
* The point group was generated by:
|
||
|
||
Reflection in the yz-plane
|
||
Reflection in the xz-plane
|
||
Reflection in the xy-plane
|
||
|
||
* Group multiplication table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
E | E C2z C2y C2x i Oxy Oxz Oyz
|
||
C2z | C2z E C2x C2y Oxy i Oyz Oxz
|
||
C2y | C2y C2x E C2z Oxz Oyz i Oxy
|
||
C2x | C2x C2y C2z E Oyz Oxz Oxy i
|
||
i | i Oxy Oxz Oyz E C2z C2y C2x
|
||
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
|
||
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
|
||
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
|
||
|
||
* Character table
|
||
|
||
| E C2z C2y C2x i Oxy Oxz Oyz
|
||
-----+----------------------------------------
|
||
Ag | 1 1 1 1 1 1 1 1
|
||
B3u | 1 -1 -1 1 -1 1 1 -1
|
||
B2u | 1 -1 1 -1 -1 1 -1 1
|
||
B1g | 1 1 -1 -1 1 1 -1 -1
|
||
B1u | 1 1 -1 -1 -1 -1 1 1
|
||
B2g | 1 -1 1 -1 1 -1 1 -1
|
||
B3g | 1 -1 -1 1 1 -1 -1 1
|
||
Au | 1 1 1 1 -1 -1 -1 -1
|
||
|
||
* Direct product table
|
||
|
||
| Ag B3u B2u B1g B1u B2g B3g Au
|
||
-----+----------------------------------------
|
||
Ag | Ag B3u B2u B1g B1u B2g B3g Au
|
||
B3u | B3u Ag B1g B2u B2g B1u Au B3g
|
||
B2u | B2u B1g Ag B3u B3g Au B1u B2g
|
||
B1g | B1g B2u B3u Ag Au B3g B2g B1u
|
||
B1u | B1u B2g B3g Au Ag B3u B2u B1g
|
||
B2g | B2g B1u Au B3g B3u Ag B1g B2u
|
||
B3g | B3g Au B1u B2g B2u B1g Ag B3u
|
||
Au | Au B3g B2g B1u B1g B2u B3u Ag
|
||
|
||
|
||
Isotopic Masses
|
||
---------------
|
||
|
||
F _1 18.998403
|
||
F _2 18.998403
|
||
|
||
Total mass: 37.996806 amu
|
||
Natural abundance: 100.000 %
|
||
|
||
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
|
||
|
||
|
||
Atoms and basis sets
|
||
--------------------
|
||
|
||
Number of atom types : 1
|
||
Total number of atoms: 2
|
||
|
||
Basis set used is "cc-pVTZ" from the basis set library.
|
||
|
||
label atoms charge prim cont basis
|
||
----------------------------------------------------------------------
|
||
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
|
||
----------------------------------------------------------------------
|
||
total: 2 18.0000 94 70
|
||
----------------------------------------------------------------------
|
||
Cartesian basis used.
|
||
(Note that d, f, ... atomic GTOs are not all normalized.)
|
||
|
||
Threshold for neglecting AO integrals: 1.00D-12
|
||
|
||
|
||
Cartesian Coordinates (a.u.)
|
||
----------------------------
|
||
|
||
Total number of coordinates: 6
|
||
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 0.8500000000
|
||
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -0.8500000000
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F z [ 3 - 6 ]/2
|
||
|
||
Symmetry B3u ( 2)
|
||
|
||
2 F x [ 1 + 4 ]/2
|
||
|
||
Symmetry B2u ( 3)
|
||
|
||
3 F y [ 2 + 5 ]/2
|
||
|
||
Symmetry B1u ( 5)
|
||
|
||
4 F z [ 3 + 6 ]/2
|
||
|
||
Symmetry B2g ( 6)
|
||
|
||
5 F x [ 1 - 4 ]/2
|
||
|
||
Symmetry B3g ( 7)
|
||
|
||
6 F y [ 2 - 5 ]/2
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
F _1 F _2
|
||
------ ------
|
||
F _1: 0.000000
|
||
F _2: 0.899601 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
between atoms 2 and 1, "F _2" and "F _1".
|
||
|
||
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 0 1
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: F _2 F _1 0.899601
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 7.687537 0.000000 1.000000 0.000000
|
||
IC 7.687537 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 65740.04 MHz ( 2.192852 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 47.647058823529 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
|
||
|
||
|
||
Symmetry Ag ( 1)
|
||
|
||
1 F s 1 + 2
|
||
2 F s 3 + 4
|
||
3 F s 5 + 6
|
||
4 F s 7 + 8
|
||
5 F pz 13 - 14
|
||
6 F pz 19 - 20
|
||
7 F pz 25 - 26
|
||
8 F dxx 27 + 28
|
||
9 F dyy 33 + 34
|
||
10 F dzz 37 + 38
|
||
11 F dxx 39 + 40
|
||
12 F dyy 45 + 46
|
||
13 F dzz 49 + 50
|
||
14 F fxxz 55 - 56
|
||
15 F fyyz 65 - 66
|
||
16 F fzzz 69 - 70
|
||
|
||
|
||
Symmetry B3u( 2)
|
||
|
||
17 F px 9 + 10
|
||
18 F px 15 + 16
|
||
19 F px 21 + 22
|
||
20 F dxz 31 - 32
|
||
21 F dxz 43 - 44
|
||
22 F fxxx 51 + 52
|
||
23 F fxyy 57 + 58
|
||
24 F fxzz 61 + 62
|
||
|
||
|
||
Symmetry B2u( 3)
|
||
|
||
25 F py 11 + 12
|
||
26 F py 17 + 18
|
||
27 F py 23 + 24
|
||
28 F dyz 35 - 36
|
||
29 F dyz 47 - 48
|
||
30 F fxxy 53 + 54
|
||
31 F fyyy 63 + 64
|
||
32 F fyzz 67 + 68
|
||
|
||
|
||
Symmetry B1g( 4)
|
||
|
||
33 F dxy 29 + 30
|
||
34 F dxy 41 + 42
|
||
35 F fxyz 59 - 60
|
||
|
||
|
||
Symmetry B1u( 5)
|
||
|
||
36 F s 1 - 2
|
||
37 F s 3 - 4
|
||
38 F s 5 - 6
|
||
39 F s 7 - 8
|
||
40 F pz 13 + 14
|
||
41 F pz 19 + 20
|
||
42 F pz 25 + 26
|
||
43 F dxx 27 - 28
|
||
44 F dyy 33 - 34
|
||
45 F dzz 37 - 38
|
||
46 F dxx 39 - 40
|
||
47 F dyy 45 - 46
|
||
48 F dzz 49 - 50
|
||
49 F fxxz 55 + 56
|
||
50 F fyyz 65 + 66
|
||
51 F fzzz 69 + 70
|
||
|
||
|
||
Symmetry B2g( 6)
|
||
|
||
52 F px 9 - 10
|
||
53 F px 15 - 16
|
||
54 F px 21 - 22
|
||
55 F dxz 31 + 32
|
||
56 F dxz 43 + 44
|
||
57 F fxxx 51 - 52
|
||
58 F fxyy 57 - 58
|
||
59 F fxzz 61 - 62
|
||
|
||
|
||
Symmetry B3g( 7)
|
||
|
||
60 F py 11 - 12
|
||
61 F py 17 - 18
|
||
62 F py 23 - 24
|
||
63 F dyz 35 + 36
|
||
64 F dyz 47 + 48
|
||
65 F fxxy 53 - 54
|
||
66 F fyyy 63 - 64
|
||
67 F fyzz 67 - 68
|
||
|
||
|
||
Symmetry Au ( 8)
|
||
|
||
68 F dxy 29 - 30
|
||
69 F dxy 41 - 42
|
||
70 F fxyz 59 + 60
|
||
|
||
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
|
||
|
||
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
|
||
|
||
|
||
.---------------------------------------.
|
||
| Starting in Integral Section (HERMIT) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
***************************************************************************************
|
||
****************** Output from **INTEGRALS input processing (HERMIT) ******************
|
||
***************************************************************************************
|
||
|
||
|
||
|
||
*************************************************************************
|
||
****************** Output from HERMIT input processing ******************
|
||
*************************************************************************
|
||
|
||
|
||
Default print level: 1
|
||
|
||
* Nuclear model: Point charge
|
||
|
||
Calculation of one- and two-electron Hamiltonian integrals.
|
||
|
||
The following one-electron property integrals are calculated as requested:
|
||
- overlap integrals
|
||
- dipole length integrals
|
||
- Geometrical derivatives of overlap integrals
|
||
- Geometrical derivatives of one-electron Hamiltonian integrals
|
||
|
||
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
|
||
|
||
|
||
************************************************************************
|
||
************************** Output from HERINT **************************
|
||
************************************************************************
|
||
|
||
|
||
|
||
Nuclear contribution to dipole moments
|
||
--------------------------------------
|
||
|
||
All dipole components are zero by symmetry
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
|
||
HERMIT - Megabytes written: 4.644
|
||
|
||
Time used in TWOINT is 0.30 seconds
|
||
Total CPU time used in HERMIT: 0.32 seconds
|
||
Total wall time used in HERMIT: 0.10 seconds
|
||
|
||
|
||
.----------------------------------.
|
||
| End of Integral Section (HERMIT) |
|
||
`----------------------------------'
|
||
|
||
|
||
|
||
.--------------------------------------------.
|
||
| Starting in Wave Function Section (SIRIUS) |
|
||
`--------------------------------------------'
|
||
|
||
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
|
||
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
|
||
|
||
*** Output from Huckel module :
|
||
|
||
Using EWMO model: F
|
||
Using EHT model: T
|
||
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
|
||
|
||
Huckel EHT eigenvalues for symmetry : 1
|
||
-26.425206 -2.147688 -0.704411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 2
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 3
|
||
-0.907639
|
||
|
||
Huckel EHT eigenvalues for symmetry : 5
|
||
-26.417360 -1.310324 -0.365411
|
||
|
||
Huckel EHT eigenvalues for symmetry : 6
|
||
-0.552361
|
||
|
||
Huckel EHT eigenvalues for symmetry : 7
|
||
-0.552361
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:29 2019
|
||
Host name : nazare014.cluster
|
||
|
||
Title lines from ".mol" input file:
|
||
N2/Scan
|
||
Dalton Run w/o symmetry
|
||
|
||
Print level on unit LUPRI = 2 is 0
|
||
Print level on unit LUW4 = 2 is 5
|
||
|
||
@ (Integral direct) CC calculation.
|
||
|
||
@ This is a combination run starting with
|
||
@ a restricted, closed shell Hartree-Fock calculation
|
||
|
||
|
||
Initial molecular orbitals are obtained according to
|
||
".MOSTART EHT " input option
|
||
|
||
Wave function specification
|
||
============================
|
||
|
||
For the specification of the Coupled Cluster: see later.
|
||
|
||
@ Wave function type --- CC ---
|
||
@ Number of closed shell electrons 18
|
||
@ Number of electrons in active shells 0
|
||
@ Total charge of the molecule 0
|
||
|
||
@ Spin multiplicity and 2 M_S 1 0
|
||
@ Total number of symmetries 8 (point group: D2h)
|
||
@ Reference state symmetry 1 (irrep name : Ag )
|
||
|
||
Orbital specifications
|
||
======================
|
||
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
|
||
@ | Ag B3u B2u B1g B1u B2g B3g Au
|
||
--- | --- --- --- --- --- --- --- ---
|
||
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
|
||
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 18 electrons.
|
||
|
||
Iter Total energy Error norm Delta(E) SCF occupation
|
||
-----------------------------------------------------------------------------
|
||
|
||
Calculating AOSUPINT
|
||
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
|
||
Threshold for discarding integrals : 1.00D-12 )
|
||
@ 1 -197.618221922 4.63D+00 -1.98D+02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.981226
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -198.189784326 1.10D+00 -5.72D-01 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.975273
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -198.229433491 3.08D-01 -3.96D-02 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.985281
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -198.232899495 6.14D-02 -3.47D-03 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982110
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -198.233088757 6.25D-03 -1.89D-04 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982653
|
||
@ MULPOP F _1 0.00; F _2 0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -198.233090564 6.23D-04 -1.81D-06 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982599
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -198.233090583 7.33D-05 -1.90D-08 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -198.233090583 5.19D-06 -3.28D-10 3 1 1 0 2 1 1 0
|
||
Virial theorem: -V/T = 1.982603
|
||
@ MULPOP F _1 -0.00; F _2 -0.00;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -198.233090583 5.85D-07 -1.62D-12 3 1 1 0 2 1 1 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -198.233090582943 5.85D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Only the 20 lowest virtual orbital energies printed in each symmetry.
|
||
|
||
Number of electrons : 18
|
||
Orbital occupations : 3 1 1 0 2 1 1 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 Ag -26.37335671 -2.36310920 -0.97849277 0.69089089 0.82682172
|
||
1.86171042 2.76033538 3.40823596 4.67603376 6.56530504
|
||
7.81996248 8.68796548 9.16198269 11.58485624 14.09922961
|
||
22.04967828
|
||
|
||
2 B3u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
|
||
6.95673192 8.81157389 9.50793922
|
||
|
||
3 B2u -1.07573970 0.76387824 2.18988742 3.76015031 6.79106245
|
||
6.95673192 8.81157389 9.50793922
|
||
|
||
4 B1g 1.86171042 6.56530504 8.68796548
|
||
|
||
5 B1u -26.37094428 -1.29646290 0.58103719 1.20301340 1.47130538
|
||
2.59111451 3.12487864 3.75162798 7.67768102 7.92406622
|
||
8.72901711 9.03735759 10.85548621 15.13761203 22.19223946
|
||
27.44395281
|
||
|
||
6 B2g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
|
||
8.70718051 9.62916952 11.18520131
|
||
|
||
7 B3g -0.45833756 0.97233748 3.29417601 4.52069197 7.61567830
|
||
8.70718051 9.62916952 11.18520131
|
||
|
||
8 Au 2.59111451 8.72901711 9.03735759
|
||
|
||
E(LUMO) : 0.58103719 au (symmetry 5)
|
||
- E(HOMO) : -0.45833756 au (symmetry 6)
|
||
------------------------------------------
|
||
gap : 1.03937476 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.137 0.027
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep Ag in D2h )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -198.233090582943
|
||
@ Nuclear repulsion: 47.647058823529
|
||
@ Electronic energy: -245.880149406473
|
||
|
||
@ Final gradient norm: 0.000000585060
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:29 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
|
||
|
||
File label for MO orbitals: 9Oct19 FOCKDIIS
|
||
|
||
(Only coefficients > 0.0100 are printed.)
|
||
|
||
Molecular orbitals for symmetry species 1 (Ag )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7034 -0.0195 0.0107 0.0413 0.0325 -0.0000 -0.2374
|
||
2 F :s -0.0105 0.5938 0.2915 -0.1688 0.0770 -0.0000 -1.1555
|
||
3 F :s 0.0049 -0.0042 -0.0164 -0.5101 0.0150 0.0000 0.6409
|
||
4 F :s 0.0008 -0.1181 0.1840 1.9375 0.1946 -0.0000 -0.9125
|
||
5 F :pz -0.0065 -0.3384 0.6741 -0.1501 -0.0809 0.0000 0.4752
|
||
6 F :pz 0.0041 0.0546 -0.0358 -0.0909 -0.7196 -0.0000 -1.1569
|
||
7 F :pz 0.0022 0.0949 -0.0936 -0.0371 1.2610 0.0000 0.6677
|
||
8 F :dxx 0.0007 -0.0032 0.0027 -0.0487 -0.0092 -0.0010 0.0820
|
||
9 F :dyy 0.0007 -0.0032 0.0027 -0.0487 -0.0092 0.0010 0.0820
|
||
10 F :dzz 0.0011 0.0130 -0.0142 -0.0587 0.0218 0.0000 0.0785
|
||
11 F :dxx 0.0016 -0.0069 -0.0031 -0.3663 0.0234 0.3105 0.7136
|
||
12 F :dyy 0.0016 -0.0069 -0.0031 -0.3663 0.0234 -0.3105 0.7136
|
||
13 F :dzz 0.0011 0.0137 -0.0266 -0.3865 0.0042 0.0000 0.0887
|
||
14 F :fxxz -0.0001 0.0005 -0.0025 -0.0014 0.0529 -0.0070 0.0674
|
||
15 F :fyyz -0.0001 0.0005 -0.0025 -0.0014 0.0529 0.0070 0.0674
|
||
16 F :fzzz 0.0000 -0.0059 0.0039 0.0086 0.0488 -0.0000 0.0796
|
||
|
||
Orbital 8 9 10 11 12 13
|
||
1 F :s 0.6288 0.2935 -0.0000 -0.2193 0.0000 -0.1320
|
||
2 F :s 2.7752 1.1915 -0.0000 -0.9463 0.0000 -0.3988
|
||
3 F :s -0.6883 0.0407 0.0000 0.3266 -0.0000 0.3469
|
||
4 F :s 0.1769 -0.6198 -0.0000 -0.0916 0.0000 -0.0925
|
||
5 F :pz 0.9868 -2.1346 0.0000 0.7511 -0.0000 -0.0273
|
||
6 F :pz -1.7560 3.3482 0.0000 -0.8041 -0.0000 3.5301
|
||
7 F :pz 0.1923 0.4211 -0.0000 0.0455 -0.0000 -0.5284
|
||
8 F :dxx -0.1075 -0.0243 -0.0404 -0.1264 0.4056 0.0898
|
||
9 F :dyy -0.1075 -0.0243 0.0404 -0.1264 -0.4056 0.0898
|
||
10 F :dzz -0.0974 -0.0259 0.0000 0.4538 -0.0000 -0.0907
|
||
11 F :dxx -0.4561 0.1008 0.0734 0.3336 -0.1755 0.0841
|
||
12 F :dyy -0.4561 0.1008 -0.0734 0.3336 0.1755 0.0841
|
||
13 F :dzz -0.8181 -0.4421 0.0000 -0.0448 -0.0000 0.0178
|
||
14 F :fxxz 0.1175 -0.1946 0.3142 0.1300 0.0301 -0.5884
|
||
15 F :fyyz 0.1175 -0.1946 -0.3142 0.1300 -0.0301 -0.5884
|
||
16 F :fzzz 0.1185 -0.2997 -0.0000 -0.0357 0.0000 -0.5612
|
||
|
||
Molecular orbitals for symmetry species 2 (B3u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
|
||
2 F :px -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
|
||
3 F :px -0.0835 0.8215 -0.1451 0.2526 0.1776 0.0000 -0.3844
|
||
4 F :dxz -0.0160 0.0107 0.0161 0.0209 -0.3700 -0.0000 -0.1323
|
||
5 F :dxz -0.0302 0.0380 0.6160 0.0786 0.2465 0.0000 0.0813
|
||
6 F :fxxx -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
|
||
7 F :fxyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
|
||
8 F :fxzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
|
||
|
||
Orbital 8
|
||
1 F :px -0.1076
|
||
2 F :px 0.2066
|
||
3 F :px 0.0364
|
||
4 F :dxz 0.7534
|
||
5 F :dxz -0.3808
|
||
6 F :fxxx -0.1136
|
||
7 F :fxyy -0.1136
|
||
8 F :fxzz 0.2148
|
||
|
||
Molecular orbitals for symmetry species 3 (B2u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.6774 -0.1618 0.1699 -2.4331 -0.3309 0.0000 0.0188
|
||
2 F :py -0.0054 -0.8357 0.2537 3.9546 -0.1785 -0.0000 3.1329
|
||
3 F :py -0.0835 0.8215 -0.1451 0.2526 0.1776 -0.0000 -0.3844
|
||
4 F :dyz -0.0160 0.0107 0.0161 0.0209 -0.3700 0.0000 -0.1323
|
||
5 F :dyz -0.0302 0.0380 0.6160 0.0786 0.2465 -0.0000 0.0813
|
||
6 F :fxxy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 0.4201 -0.5560
|
||
7 F :fyyy -0.0009 0.0599 -0.0139 -0.2874 -0.0138 -0.1400 -0.5560
|
||
8 F :fyzz 0.0068 0.0558 -0.0056 -0.3099 0.3749 0.0000 -0.4408
|
||
|
||
Orbital 8
|
||
1 F :py -0.1076
|
||
2 F :py 0.2066
|
||
3 F :py 0.0364
|
||
4 F :dyz 0.7534
|
||
5 F :dyz -0.3808
|
||
6 F :fxxy -0.1136
|
||
7 F :fyyy -0.1136
|
||
8 F :fyzz 0.2148
|
||
|
||
Molecular orbitals for symmetry species 4 (B1g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0019 -0.0809 0.8112
|
||
2 F :dxy 0.6209 0.1469 -0.3511
|
||
3 F :fxyz -0.0141 0.6285 0.0602
|
||
|
||
Molecular orbitals for symmetry species 5 (B1u)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :s 0.7025 0.0044 -0.0361 0.0364 0.0465 -0.0000 0.1280
|
||
2 F :s -0.0143 0.6812 -0.4346 -0.0234 0.5912 -0.0000 0.3080
|
||
3 F :s 0.0048 -0.0003 0.0592 0.4641 0.8645 -0.0000 0.7894
|
||
4 F :s -0.0016 0.1088 -4.2771 -4.5368 -11.6118 0.0000 -0.7471
|
||
5 F :pz -0.0061 0.2701 0.0882 0.7003 -0.5123 -0.0000 -1.0955
|
||
6 F :pz 0.0094 -0.0281 0.1575 0.3016 0.6279 0.0000 -0.7408
|
||
7 F :pz 0.0034 -0.0585 2.6123 0.8208 4.1379 -0.0000 -0.2266
|
||
8 F :dxx 0.0008 0.0021 0.0012 0.0332 0.0747 -0.0028 0.0648
|
||
9 F :dyy 0.0008 0.0021 0.0012 0.0332 0.0747 0.0028 0.0648
|
||
10 F :dzz 0.0010 -0.0030 0.0096 0.0437 0.0492 -0.0000 0.0565
|
||
11 F :dxx 0.0017 0.0057 0.0797 0.3042 0.7279 0.4214 0.3600
|
||
12 F :dyy 0.0017 0.0057 0.0797 0.3042 0.7279 -0.4214 0.3600
|
||
13 F :dzz 0.0001 -0.0073 -0.1200 0.4725 0.2656 -0.0000 1.5179
|
||
14 F :fxxz -0.0002 0.0003 0.0048 -0.0230 -0.0326 0.0001 -0.0462
|
||
15 F :fyyz -0.0002 0.0003 0.0048 -0.0230 -0.0326 -0.0001 -0.0462
|
||
16 F :fzzz -0.0003 0.0018 0.0254 -0.0238 0.0303 -0.0000 -0.0960
|
||
|
||
Orbital 8 9 10 11 12
|
||
1 F :s 0.4407 -0.1714 -0.1350 0.0000 0.0000
|
||
2 F :s 2.2331 -0.7831 -0.6446 0.0000 -0.0000
|
||
3 F :s -1.3259 -1.0462 0.1642 0.0000 0.0000
|
||
4 F :s 8.0062 0.3669 -1.3753 -0.0000 -0.0000
|
||
5 F :pz -0.3997 -2.1358 0.9728 0.0000 0.0000
|
||
6 F :pz 0.3983 4.7748 -2.3516 -0.0000 -0.0000
|
||
7 F :pz -2.3456 1.0991 0.4251 -0.0000 0.0000
|
||
8 F :dxx -0.1379 -0.1156 -0.0826 0.2808 0.3066
|
||
9 F :dyy -0.1379 -0.1156 -0.0826 -0.2808 -0.3066
|
||
10 F :dzz -0.1243 0.0062 0.0890 -0.0000 0.0000
|
||
11 F :dxx -1.2845 -0.3622 0.3125 -0.0833 -0.2722
|
||
12 F :dyy -1.2845 -0.3622 0.3125 0.0833 0.2722
|
||
13 F :dzz -0.7709 -1.7005 -0.1437 0.0000 0.0000
|
||
14 F :fxxz -0.0296 0.0969 0.0408 -0.3057 0.3107
|
||
15 F :fyyz -0.0296 0.0969 0.0408 0.3057 -0.3107
|
||
16 F :fzzz -0.0378 0.0196 0.5530 0.0000 0.0000
|
||
|
||
Molecular orbitals for symmetry species 6 (B2g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :px 0.7750 -0.2392 -0.8690 2.5134 -0.0000 -0.1757 -0.6521
|
||
2 F :px 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
|
||
3 F :px 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
|
||
4 F :dxz 0.0035 0.0140 -0.0194 -0.0135 -0.0000 0.6021 0.4678
|
||
5 F :dxz 0.0021 -0.0704 1.2992 0.8599 0.0000 -0.8859 -1.0390
|
||
6 F :fxxx 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
|
||
7 F :fxyy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
|
||
8 F :fxzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
|
||
|
||
Orbital 8
|
||
1 F :px 0.7064
|
||
2 F :px -1.7304
|
||
3 F :px -0.3227
|
||
4 F :dxz 0.3927
|
||
5 F :dxz 1.0699
|
||
6 F :fxxx 0.2102
|
||
7 F :fxyy 0.2102
|
||
8 F :fxzz -0.7182
|
||
|
||
Molecular orbitals for symmetry species 7 (B3g)
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4 5 6 7
|
||
1 F :py 0.7750 -0.2392 -0.8690 2.5134 0.0000 -0.1757 -0.6521
|
||
2 F :py 0.0122 -0.8354 0.8542 -4.7589 0.0000 -1.3906 4.5675
|
||
3 F :py 0.1337 1.6685 -0.6111 -0.2242 -0.0000 0.6818 -0.1786
|
||
4 F :dyz 0.0035 0.0140 -0.0194 -0.0135 0.0000 0.6021 0.4678
|
||
5 F :dyz 0.0021 -0.0704 1.2992 0.8599 -0.0000 -0.8859 -1.0390
|
||
6 F :fxxy 0.0009 0.0553 -0.0748 0.2989 0.4473 0.2590 -0.6092
|
||
7 F :fyyy 0.0009 0.0553 -0.0748 0.2989 -0.1491 0.2590 -0.6092
|
||
8 F :fyzz 0.0010 0.0657 -0.1274 0.3327 -0.0000 0.5526 -0.3137
|
||
|
||
Orbital 8
|
||
1 F :py 0.7064
|
||
2 F :py -1.7304
|
||
3 F :py -0.3227
|
||
4 F :dyz 0.3927
|
||
5 F :dyz 1.0699
|
||
6 F :fxxy 0.2102
|
||
7 F :fyyy 0.2102
|
||
8 F :fyzz -0.7182
|
||
|
||
Molecular orbitals for symmetry species 8 (Au )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3
|
||
1 F :dxy -0.0055 -0.5616 -0.6131
|
||
2 F :dxy 0.8429 0.1666 0.5445
|
||
3 F :fxyz 0.0002 0.6115 -0.6214
|
||
|
||
Total CPU time used in SIRIUS : 0.18 seconds
|
||
Total wall time used in SIRIUS : 0.04 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 10:07:29 2019
|
||
Host name : nazare014.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -198.7454221374944154
|
||
Iter. 1: Coupled cluster CC2 energy : -198.7453933875647465
|
||
Iter. 2: Coupled cluster CC2 energy : -198.7473434895829030
|
||
Iter. 3: Coupled cluster CC2 energy : -198.7474823749342647
|
||
Iter. 4: Coupled cluster CC2 energy : -198.7474534557284471
|
||
Iter. 5: Coupled cluster CC2 energy : -198.7474528386966881
|
||
Iter. 6: Coupled cluster CC2 energy : -198.7474531749029438
|
||
Iter. 7: Coupled cluster CC2 energy : -198.7474532140179235
|
||
Iter. 8: Coupled cluster CC2 energy : -198.7474532074040496
|
||
|
||
CC2 energy converged to within 0.10D-07 is -198.747453207404
|
||
Final 2-norm of the CC vector function: 4.76015386D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total MP2 energy: -198.7454221375
|
||
|
||
Total CC2 energy: -198.7474532074
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC2 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9888757212 26.9086771864
|
||
2 1.0828122502 29.4648201679
|
||
3 1.2282577134 33.4225925473
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.758577486169202
|
||
@@ 1 2 -197.664640957187828
|
||
@@ 1 3 -197.519195494037973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7788 %
|
||
|
||
Double Excitation Contribution : 2.2212 %
|
||
|
||
||T1||/||T2|| : 6.6348
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.695756 |
|
||
| 7 7 | 1 1 | 89 | | 0.695756 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.029933 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.029933 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.039967 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.039967 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
Printed all single excitations greater than 0.197766
|
||
|
||
Printed all double excitations greater than 0.029807
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.4648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0416 %
|
||
|
||
Double Excitation Contribution : 2.9584 %
|
||
|
||
||T1||/||T2|| : 5.7273
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.659270 |
|
||
| 7 7 | 1 1 | 89 | | 0.659270 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.040489 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.065825 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.040489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9364
|
||
|
||
Printed all single excitations greater than 0.197019
|
||
|
||
Printed all double excitations greater than 0.034400
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4226 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0939 %
|
||
|
||
Double Excitation Contribution : 2.9061 %
|
||
|
||
||T1||/||T2|| : 5.7802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.950903 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.034665 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.046668 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.046668 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.043112 |
|
||
| 2 1 6 5 | 2 1 1 2 | 84 70 | 13754 | 0.034640 |
|
||
| 3 1 7 5 | 2 1 1 2 | 91 70 | 14363 | 0.034640 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9561
|
||
|
||
Printed all single excitations greater than 0.197073
|
||
|
||
Printed all double excitations greater than 0.034094
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 89
|
||
Start vector guessed from diagonal
|
||
... selected element no. 82
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9231019932 25.1188830027
|
||
2 0.9616332204 26.1673710281
|
||
3 1.1641863381 31.6791217379
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.824351214176659
|
||
@@ 1 2 -197.785819987050616
|
||
@@ 1 3 -197.583266869308744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1189 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3590 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3014 % / 0.3396 %
|
||
|
||
||T1||/||T2|| : 12.4501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.676058 |
|
||
| 7 7 | 1 1 | 89 | | 0.676058 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026725 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9565
|
||
|
||
|
||
Printed all single excitations greater than 0.199358
|
||
|
||
|
||
Printed all double excitations greater than 0.016013
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2116 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 0.5497 %
|
||
|
||
||T1||/||T2|| : 11.2180
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.696049 |
|
||
| 7 7 | 1 1 | 89 | | -0.696049 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.031879 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.017758
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6791 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3145 % / 0.6394 %
|
||
|
||
||T1||/||T2|| : 10.1900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.954766 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022825 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022825 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.026721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9557
|
||
|
||
|
||
Printed all single excitations greater than 0.199044
|
||
|
||
|
||
Printed all double excitations greater than 0.019533
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6242270159 16.9860811649
|
||
2 1.0347874713 28.1579994564
|
||
3 1.2538794979 34.1197967692
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.123226191465221
|
||
@@ 2 2 -197.712665736134312
|
||
@@ 2 3 -197.493573709545444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9966 %
|
||
|
||
Double Excitation Contribution : 3.0034 %
|
||
|
||
||T1||/||T2|| : 5.6829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.975426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.045690 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.061386 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.038102 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.053870 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.039410 |
|
||
| 6 5 1 1 | 6 3 1 3 | 6 31 | 11430 | 0.035065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8102 %
|
||
|
||
Double Excitation Contribution : 2.1898 %
|
||
|
||
||T1||/||T2|| : 6.6833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.944813 |
|
||
| 5 6 | 3 1 | 54 | | -0.237012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.034957 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.030019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.197798
|
||
|
||
Printed all double excitations greater than 0.029596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8799 %
|
||
|
||
Double Excitation Contribution : 4.1201 %
|
||
|
||
||T1||/||T2|| : 4.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.961925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.054917 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.047131 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.053454 |
|
||
| 6 1 1 5 | 3 6 1 2 | 3 75 | 14419 | 0.042774 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.041599 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.056087 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.045186 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.056544 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 52
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5922945467 16.1171544751
|
||
2 0.9793603709 26.6497513314
|
||
3 1.2157190870 33.0813991664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.155158660726329
|
||
@@ 2 2 -197.768092836548533
|
||
@@ 2 3 -197.531734120453763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3183 % / 0.6680 %
|
||
|
||
||T1||/||T2|| : 10.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.973335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.029978 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.024162 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.025631 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 0.5028 %
|
||
|
||
||T1||/||T2|| : 11.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.939004 |
|
||
| 5 6 | 3 1 | 54 | | -0.245076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004452 |
|
||
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.006448 |
|
||
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.008325 |
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004916 |
|
||
| 4 1 3 1 | 3 9 1 3 | 37 35 | (+) 2349 | 0.003662 |
|
||
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.006612 |
|
||
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004452 |
|
||
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.006448 |
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.007611 |
|
||
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.005720 |
|
||
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.005984 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.005685 |
|
||
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.005049 |
|
||
| 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004613 |
|
||
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005580 |
|
||
| 2 5 1 5 | 3 7 2 2 | 10 74 | (+) 4974 | 0.003741 |
|
||
| 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.007482 |
|
||
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010112 |
|
||
| 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.005118 |
|
||
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.003788 |
|
||
| 2 5 1 5 | 3 9 3 2 | 17 76 | (-) 5117 | 0.003793 |
|
||
| 2 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003566 |
|
||
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005370 |
|
||
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003776 |
|
||
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.006112 |
|
||
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.006294 |
|
||
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006836 |
|
||
| 1 5 2 5 | 10 5 1 2 | 31 72 | (+) 4859 | 0.003522 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.013909 |
|
||
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004012 |
|
||
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005057 |
|
||
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.007584 |
|
||
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003642 |
|
||
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.006375 |
|
||
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005286 |
|
||
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005463 |
|
||
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.005111 |
|
||
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005577 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004484 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.006525 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009654 |
|
||
| 6 5 5 5 | 4 5 2 2 | 48 72 | (+) 4876 | -0.004044 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012878 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.015839 |
|
||
| 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.003957 |
|
||
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007030 |
|
||
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.006086 |
|
||
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.004974 |
|
||
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.006660 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007118 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.011144 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.009173 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.010639 |
|
||
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.005154 |
|
||
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005523 |
|
||
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.004184 |
|
||
| 5 5 6 5 | 8 11 1 2 | 59 78 | (+) 5295 | 0.003553 |
|
||
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003642 |
|
||
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.006375 |
|
||
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008914 |
|
||
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.007649 |
|
||
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.004973 |
|
||
| 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.004543 |
|
||
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.006553 |
|
||
| 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.005053 |
|
||
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007333 |
|
||
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.009134 |
|
||
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004426 |
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.012538 |
|
||
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010356 |
|
||
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006348 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004519 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014685 |
|
||
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005255 |
|
||
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.009373 |
|
||
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.009144 |
|
||
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.005142 |
|
||
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005487 |
|
||
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.010807 |
|
||
| 2 5 5 1 | 3 5 2 3 | 48 33 | (+) 11608 | -0.004080 |
|
||
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.004739 |
|
||
| 2 5 5 1 | 5 8 2 3 | 50 36 | (+) 11814 | 0.004248 |
|
||
| 1 5 6 1 | 8 2 1 3 | 60 30 | (-) 11416 | -0.003537 |
|
||
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.007578 |
|
||
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.008835 |
|
||
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004509 |
|
||
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.008151 |
|
||
| 6 1 1 5 | 4 8 2 2 | 11 77 | (-) 14563 | -0.003589 |
|
||
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004116 |
|
||
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004239 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004195 |
|
||
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004687 |
|
||
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005135 |
|
||
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006166 |
|
||
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.003523 |
|
||
| 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003512 |
|
||
| 2 1 5 5 | 3 13 2 2 | 48 82 | (-) 14940 | -0.003576 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.009872 |
|
||
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004180 |
|
||
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005360 |
|
||
| 1 1 6 5 | 3 13 1 2 | 55 82 | (+) 14947 | 0.003622 |
|
||
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004230 |
|
||
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004207 |
|
||
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.003523 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.003409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
|
||
|
||
||T1||/||T2|| : 9.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.892250 |
|
||
| 2 1 | 1 3 | 15 | | -0.340986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.024474 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | 0.022594 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.023097 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.025393 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6242270159 16.9860811649
|
||
2 1.0347874713 28.1579994564
|
||
3 1.2538794979 34.1197967692
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.123226191465193
|
||
@@ 3 2 -197.712665736134312
|
||
@@ 3 3 -197.493573709545444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.9861 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9966 %
|
||
|
||
Double Excitation Contribution : 3.0034 %
|
||
|
||
||T1||/||T2|| : 5.6829
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.975426 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.039410 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.045690 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.053870 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.061386 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.038102 |
|
||
| 8 5 2 1 | 1 7 1 3 | 22 35 | 11718 | 0.035065 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9821
|
||
|
||
Printed all single excitations greater than 0.196974
|
||
|
||
Printed all double excitations greater than 0.034661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1580 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8102 %
|
||
|
||
Double Excitation Contribution : 2.1898 %
|
||
|
||
||T1||/||T2|| : 6.6833
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.944813 |
|
||
| 5 7 | 3 1 | 57 | | -0.237012 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.034957 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.030019 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.197798
|
||
|
||
Printed all double excitations greater than 0.029596
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1198 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8799 %
|
||
|
||
Double Excitation Contribution : 4.1201 %
|
||
|
||
||T1||/||T2|| : 4.8240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.961925 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.053454 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.047131 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.054917 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.056544 |
|
||
| 5 1 3 5 | 2 10 1 2 | 26 79 | 14714 | 0.042774 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.041599 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.045186 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.056087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9723
|
||
|
||
Printed all single excitations greater than 0.195837
|
||
|
||
Printed all double excitations greater than 0.040596
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 55
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 15
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5922945467 16.1171544751
|
||
2 0.9793603709 26.6497513314
|
||
3 1.2157190870 33.0813991664
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.155158660726329
|
||
@@ 3 2 -197.768092836548533
|
||
@@ 3 3 -197.531734120453763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.1172 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0137 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3183 % / 0.6680 %
|
||
|
||
||T1||/||T2|| : 10.0195
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.973335 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.025631 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.029978 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.024162 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9744
|
||
|
||
|
||
Printed all single excitations greater than 0.199011
|
||
|
||
|
||
Printed all double excitations greater than 0.019862
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.6498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2737 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2235 % / 0.5028 %
|
||
|
||
||T1||/||T2|| : 11.6912
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.939004 |
|
||
| 5 7 | 3 1 | 57 | | -0.245076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004452 |
|
||
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.006448 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004452 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.006448 |
|
||
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.008325 |
|
||
| 7 1 5 1 | 6 13 2 3 | 50 39 | (+) 2634 | 0.003662 |
|
||
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.006612 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004916 |
|
||
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003642 |
|
||
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.006375 |
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.009173 |
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.010639 |
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007118 |
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.011144 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.005685 |
|
||
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.005049 |
|
||
| 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004613 |
|
||
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005580 |
|
||
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.005154 |
|
||
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.003788 |
|
||
| 4 5 2 5 | 2 11 1 2 | 23 78 | (+) 5259 | 0.003741 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.007611 |
|
||
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.005720 |
|
||
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.005984 |
|
||
| 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.007482 |
|
||
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010112 |
|
||
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.007584 |
|
||
| 1 5 3 5 | 13 13 1 2 | 37 80 | (-) 5409 | 0.003793 |
|
||
| 7 5 5 5 | 7 9 1 2 | 44 76 | (+) 5144 | 0.003522 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.015839 |
|
||
| 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.003957 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.013909 |
|
||
| 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.005118 |
|
||
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004012 |
|
||
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003642 |
|
||
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.006375 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004484 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.006525 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009654 |
|
||
| 5 5 7 5 | 7 9 1 2 | 61 76 | (+) 5161 | -0.004044 |
|
||
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.004974 |
|
||
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.006660 |
|
||
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007030 |
|
||
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.006086 |
|
||
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005523 |
|
||
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.004184 |
|
||
| 3 6 1 6 | 4 2 1 1 | 4 83 | (+) 5580 | 0.003553 |
|
||
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006836 |
|
||
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.006112 |
|
||
| 1 6 3 6 | 6 1 1 1 | 30 82 | (+) 5538 | -0.003566 |
|
||
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005370 |
|
||
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003776 |
|
||
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.005111 |
|
||
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005577 |
|
||
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005286 |
|
||
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005463 |
|
||
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008914 |
|
||
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.007649 |
|
||
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.004973 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012878 |
|
||
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005057 |
|
||
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.006294 |
|
||
| 7 5 1 1 | 1 7 2 3 | 8 35 | (-) 11704 | -0.003537 |
|
||
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.010807 |
|
||
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004509 |
|
||
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.004739 |
|
||
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.009134 |
|
||
| 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.004543 |
|
||
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.006553 |
|
||
| 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.005053 |
|
||
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007333 |
|
||
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004426 |
|
||
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.009373 |
|
||
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.009144 |
|
||
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.005142 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004519 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014685 |
|
||
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005255 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.012538 |
|
||
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010356 |
|
||
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006348 |
|
||
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005487 |
|
||
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.008835 |
|
||
| 1 5 7 1 | 9 9 1 3 | 64 37 | (+) 11896 | -0.004080 |
|
||
| 1 5 7 1 | 11 12 1 3 | 66 40 | (+) 12102 | 0.004248 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.009872 |
|
||
| 7 1 1 5 | 6 12 3 2 | 20 81 | (-) 14844 | -0.003589 |
|
||
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004239 |
|
||
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.008151 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004195 |
|
||
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.003523 |
|
||
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006166 |
|
||
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004687 |
|
||
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.003523 |
|
||
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004207 |
|
||
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004180 |
|
||
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005360 |
|
||
| 7 2 1 6 | 3 5 1 1 | 3 87 | (-) 15235 | -0.003576 |
|
||
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004116 |
|
||
| 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003512 |
|
||
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.007578 |
|
||
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005135 |
|
||
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004230 |
|
||
| 2 1 7 6 | 1 8 1 1 | 37 60 | (+) 18486 | -0.003622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9729
|
||
|
||
|
||
Printed all single excitations greater than 0.199272
|
||
|
||
|
||
Printed all double excitations greater than 0.003409
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0814 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3804 % / 0.8348 %
|
||
|
||
||T1||/||T2|| : 9.0161
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.892250 |
|
||
| 3 1 | 1 3 | 15 | | -0.340986 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.024474 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | 0.022594 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.025393 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.023097 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9564
|
||
|
||
|
||
Printed all single excitations greater than 0.198781
|
||
|
||
|
||
Printed all double excitations greater than 0.022047
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9847311346 26.7958972470
|
||
2 0.9888757435 26.9086777915
|
||
3 1.3345183974 36.3140928466
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.762722072808913
|
||
@@ 4 2 -197.758577463931374
|
||
@@ 4 3 -197.412934810015798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.7959 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5583 %
|
||
|
||
Double Excitation Contribution : 2.4417 %
|
||
|
||
||T1||/||T2|| : 6.3209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.693856 |
|
||
| 7 6 | 1 1 | 30 | | -0.693851 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.035969 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.035969 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.035969 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.035969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9839
|
||
|
||
Printed all single excitations greater than 0.197543
|
||
|
||
Printed all double excitations greater than 0.031252
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9087 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3891 %
|
||
|
||
Double Excitation Contribution : 2.6109 %
|
||
|
||
||T1||/||T2|| : 6.1075
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.694366 |
|
||
| 7 6 | 1 1 | 30 | | 0.694371 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.037933 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.041838 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.037932 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.041837 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.197372
|
||
|
||
Printed all double excitations greater than 0.032316
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3141 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9298 %
|
||
|
||
Double Excitation Contribution : 4.0702 %
|
||
|
||
||T1||/||T2|| : 4.8547
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.689914 |
|
||
| 3 2 | 1 1 | 10 | | 0.689898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | 16819 | 0.040908 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | 16147 | 0.040908 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.043594 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.043594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9793
|
||
|
||
Printed all single excitations greater than 0.195887
|
||
|
||
Printed all double excitations greater than 0.040350
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 17
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9616337694 26.1673859677
|
||
2 0.9857202006 26.8228111030
|
||
3 1.3210271248 35.9469766438
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.785819438028881
|
||
@@ 4 2 -197.761733006768026
|
||
@@ 4 3 -197.426426082637164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1674 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2117 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2386 % / 0.5497 %
|
||
|
||
||T1||/||T2|| : 11.2182
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.696046 |
|
||
| 7 6 | 1 1 | 30 | | 0.696051 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 2 5 1 | 1 2 2 3 | 45 16 | (-) 1065 | 0.005222 |
|
||
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | 0.004777 |
|
||
| 7 1 5 2 | 1 1 2 1 | 45 22 | (+) 1473 | 0.003577 |
|
||
| 7 1 5 2 | 1 1 2 1 | 45 22 | (-) 1473 | 0.005113 |
|
||
| 7 1 5 2 | 1 4 2 1 | 45 25 | (+) 1677 | 0.006894 |
|
||
| 7 1 5 2 | 1 6 2 1 | 45 27 | (-) 1813 | -0.004997 |
|
||
| 3 6 1 5 | 2 1 3 2 | 16 45 | (-) 3008 | -0.005222 |
|
||
| 4 6 2 5 | 1 1 1 2 | 22 45 | (+) 3014 | 0.006894 |
|
||
| 4 6 2 5 | 3 1 1 2 | 24 45 | (-) 3016 | -0.004997 |
|
||
| 1 6 3 5 | 11 1 1 2 | 35 45 | (+) 3027 | 0.003577 |
|
||
| 1 6 3 5 | 11 1 1 2 | 35 45 | (-) 3027 | -0.005113 |
|
||
| 8 6 6 5 | 1 1 1 2 | 52 45 | (-) 3044 | 0.003566 |
|
||
| 8 6 6 5 | 2 1 1 2 | 53 45 | (-) 3045 | 0.004069 |
|
||
| 5 6 7 5 | 1 1 1 2 | 55 45 | (-) 3047 | -0.004434 |
|
||
| 5 6 7 5 | 12 1 1 2 | 66 45 | (-) 3058 | -0.005539 |
|
||
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | 0.004777 |
|
||
| 7 5 5 6 | 1 1 2 1 | 45 52 | (-) 3513 | 0.005539 |
|
||
| 7 5 5 6 | 1 4 2 1 | 45 55 | (-) 3717 | -0.003566 |
|
||
| 7 5 5 6 | 1 5 2 1 | 45 56 | (-) 3785 | -0.004069 |
|
||
| 7 5 5 6 | 1 7 2 1 | 45 58 | (-) 3921 | -0.004434 |
|
||
| 8 5 6 6 | 1 7 1 1 | 52 58 | (+) 3928 | 0.003931 |
|
||
| 8 5 6 6 | 3 7 1 1 | 54 58 | (+) 3930 | -0.004249 |
|
||
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | -0.007138 |
|
||
| 3 1 2 1 | 7 1 1 3 | 16 27 | (+) 5758 | 0.004041 |
|
||
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | 0.004715 |
|
||
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | 0.004715 |
|
||
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | -0.007137 |
|
||
| 8 2 5 2 | 3 3 2 1 | 29 42 | (+) 6416 | 0.004041 |
|
||
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | -0.008481 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | -0.012092 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (-) 7426 | 0.011359 |
|
||
| 4 5 1 5 | 3 13 3 1 | 9 66 | (+) 7428 | -0.005158 |
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | (-) 7468 | 0.014970 |
|
||
| 4 5 1 5 | 1 14 3 1 | 7 67 | (+) 7469 | -0.005038 |
|
||
| 4 5 1 5 | 2 14 3 1 | 8 67 | (+) 7470 | 0.004767 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (+) 8071 | -0.006046 |
|
||
| 4 5 1 5 | 1 14 3 2 | 7 81 | (-) 8071 | 0.008523 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (+) 8072 | -0.007269 |
|
||
| 4 5 1 5 | 2 14 3 2 | 8 81 | (-) 8072 | 0.009189 |
|
||
| 3 5 2 5 | 2 14 1 2 | 11 81 | (-) 8075 | -0.003758 |
|
||
| 2 5 3 5 | 1 12 1 1 | 17 65 | (-) 7393 | 0.003621 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | -0.012092 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (-) 8084 | 0.011359 |
|
||
| 2 5 3 5 | 6 14 1 2 | 22 81 | (+) 8086 | -0.005158 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (+) 7447 | -0.004841 |
|
||
| 8 5 5 5 | 2 13 2 1 | 28 66 | (-) 7447 | 0.008779 |
|
||
| 8 5 5 5 | 3 13 2 1 | 29 66 | (+) 7448 | 0.004740 |
|
||
| 8 5 5 5 | 1 14 2 2 | 27 81 | (-) 8091 | 0.012462 |
|
||
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | -0.008481 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (+) 7406 | -0.006046 |
|
||
| 7 5 6 5 | 1 12 1 1 | 30 65 | (-) 7406 | 0.008523 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (+) 7407 | -0.007269 |
|
||
| 7 5 6 5 | 2 12 1 1 | 31 65 | (-) 7407 | 0.009189 |
|
||
| 7 5 6 5 | 5 12 1 1 | 34 65 | (-) 7410 | -0.003758 |
|
||
| 7 5 6 5 | 1 13 1 1 | 30 66 | (-) 7449 | -0.005064 |
|
||
| 6 5 7 5 | 7 12 1 1 | 43 65 | (-) 7419 | 0.012462 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.016906 |
|
||
| 6 5 7 5 | 1 13 1 2 | 37 80 | (-) 8058 | 0.003621 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (+) 8112 | -0.004841 |
|
||
| 4 6 1 6 | 2 1 2 1 | 5 82 | (-) 8112 | 0.008779 |
|
||
| 4 6 1 6 | 3 1 2 1 | 6 82 | (+) 8113 | 0.004740 |
|
||
| 4 6 1 6 | 1 1 3 1 | 7 82 | (-) 8114 | -0.005064 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | (-) 8126 | 0.014969 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.016905 |
|
||
| 8 6 5 6 | 2 3 2 1 | 28 84 | (+) 8221 | 0.005037 |
|
||
| 6 6 7 6 | 1 5 1 1 | 37 86 | (+) 8316 | -0.004767 |
|
||
| 8 5 1 1 | 1 8 2 2 | 4 22 | (-) 14240 | 0.007855 |
|
||
| 8 5 1 1 | 1 9 1 2 | 1 23 | (-) 14280 | 0.009156 |
|
||
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | -0.008791 |
|
||
| 8 5 1 1 | 3 9 1 2 | 3 23 | (-) 14282 | 0.004646 |
|
||
| 8 5 1 1 | 2 9 3 2 | 8 23 | (-) 14287 | 0.007478 |
|
||
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | -0.007402 |
|
||
| 8 5 1 1 | 3 9 1 3 | 3 37 | (-) 14884 | 0.004714 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (+) 14885 | -0.003825 |
|
||
| 8 5 1 1 | 1 9 2 3 | 4 37 | (-) 14885 | 0.005690 |
|
||
| 8 5 1 1 | 2 9 2 3 | 5 37 | (+) 14886 | 0.004278 |
|
||
| 8 5 1 1 | 2 9 2 3 | 5 37 | (-) 14886 | -0.006058 |
|
||
| 7 5 2 1 | 2 8 1 2 | 11 22 | (-) 14247 | 0.006169 |
|
||
| 7 5 2 1 | 1 9 1 2 | 10 23 | (-) 14289 | 0.004136 |
|
||
| 7 5 2 1 | 6 10 1 3 | 15 38 | (-) 14939 | 0.007243 |
|
||
| 6 5 3 1 | 3 7 1 2 | 19 21 | (-) 14212 | 0.004714 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (+) 14213 | -0.003826 |
|
||
| 6 5 3 1 | 4 7 1 2 | 20 21 | (-) 14213 | 0.005690 |
|
||
| 6 5 3 1 | 5 7 1 2 | 21 21 | (+) 14214 | 0.004278 |
|
||
| 6 5 3 1 | 5 7 1 2 | 21 21 | (-) 14214 | -0.006058 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | 0.012011 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | -0.011893 |
|
||
| 6 5 3 1 | 3 9 1 3 | 19 37 | (+) 14900 | -0.004555 |
|
||
| 6 5 3 1 | 3 9 1 3 | 19 37 | (-) 14900 | 0.004053 |
|
||
| 6 5 3 1 | 5 9 1 3 | 21 37 | (+) 14902 | -0.003564 |
|
||
| 6 5 3 1 | 5 9 1 3 | 21 37 | (-) 14902 | 0.004279 |
|
||
| 4 5 5 1 | 2 10 2 3 | 28 38 | (-) 14952 | 0.007478 |
|
||
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | -0.007402 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | 0.012011 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | -0.011893 |
|
||
| 3 5 6 1 | 6 7 1 2 | 35 21 | (+) 14228 | -0.004555 |
|
||
| 3 5 6 1 | 6 7 1 2 | 35 21 | (-) 14228 | 0.004053 |
|
||
| 3 5 6 1 | 2 8 1 2 | 31 22 | (-) 14267 | 0.007243 |
|
||
| 3 5 6 1 | 2 9 1 3 | 31 37 | (-) 14912 | 0.006169 |
|
||
| 3 5 6 1 | 1 10 1 3 | 30 38 | (-) 14954 | 0.004136 |
|
||
| 3 5 6 1 | 6 10 1 3 | 35 38 | (-) 14959 | 0.009156 |
|
||
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | -0.008791 |
|
||
| 2 5 7 1 | 1 7 1 2 | 37 21 | (+) 14230 | -0.003564 |
|
||
| 2 5 7 1 | 1 7 1 2 | 37 21 | (-) 14230 | 0.004279 |
|
||
| 2 5 7 1 | 2 9 1 3 | 38 37 | (-) 14919 | 0.007855 |
|
||
| 2 5 7 1 | 1 10 1 3 | 37 38 | (-) 14961 | 0.004646 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | 0.003912 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | 0.003912 |
|
||
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | 0.004449 |
|
||
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | 0.004449 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9872
|
||
|
||
|
||
Printed all single excitations greater than 0.199210
|
||
|
||
|
||
Printed all double excitations greater than 0.003552
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8228 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1227 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2561 % / 0.6212 %
|
||
|
||
||T1||/||T2|| : 10.6298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.699570 |
|
||
| 7 6 | 1 1 | 30 | | -0.699566 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.020111 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.020110 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9897
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018732
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.9470 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6150 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4240 % / 0.9610 %
|
||
|
||
||T1||/||T2|| : 8.4382
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.695381 |
|
||
| 3 2 | 1 1 | 10 | | 0.695357 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 2 2 1 | 3 1 1 2 | 24 8 | (-) 500 | -0.005034 |
|
||
| 1 2 3 1 | 11 1 1 2 | 35 8 | (-) 511 | -0.005823 |
|
||
| 8 2 6 1 | 2 1 1 2 | 53 8 | (-) 529 | 0.004746 |
|
||
| 8 2 6 1 | 3 1 1 2 | 54 8 | (+) 530 | -0.005281 |
|
||
| 8 2 6 1 | 2 1 1 3 | 53 15 | (+) 1005 | -0.020885 |
|
||
| 8 2 6 1 | 3 1 1 3 | 54 15 | (+) 1006 | 0.006808 |
|
||
| 5 2 7 1 | 2 1 1 3 | 56 15 | (+) 1008 | 0.004859 |
|
||
| 3 1 1 2 | 1 1 2 1 | 8 22 | (-) 1436 | 0.005824 |
|
||
| 3 1 1 2 | 1 6 2 1 | 8 27 | (-) 1776 | -0.005034 |
|
||
| 4 1 2 2 | 3 4 1 1 | 24 25 | (-) 1656 | 0.005824 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (+) 1790 | 0.007564 |
|
||
| 4 1 2 2 | 1 6 1 1 | 22 27 | (-) 1790 | 0.005824 |
|
||
| 8 1 6 2 | 2 4 1 1 | 53 25 | (-) 1685 | -0.005374 |
|
||
| 3 5 1 6 | 1 5 2 1 | 8 56 | (-) 3748 | -0.004746 |
|
||
| 3 5 1 6 | 1 5 3 1 | 15 56 | (+) 3755 | -0.020886 |
|
||
| 3 5 1 6 | 1 6 2 1 | 8 57 | (+) 3816 | -0.005281 |
|
||
| 3 5 1 6 | 1 6 3 1 | 15 57 | (+) 3823 | 0.006809 |
|
||
| 3 5 1 6 | 1 8 3 1 | 15 59 | (+) 3959 | 0.004859 |
|
||
| 4 5 2 6 | 1 5 1 1 | 22 56 | (-) 3762 | 0.005374 |
|
||
| 4 1 1 1 | 1 9 1 2 | 1 22 | (+) 5528 | -0.005867 |
|
||
| 4 1 1 1 | 1 12 3 2 | 7 25 | (+) 5663 | 0.006083 |
|
||
| 3 1 2 1 | 3 11 1 3 | 12 37 | (-) 6184 | 0.011879 |
|
||
| 3 1 2 1 | 2 12 1 3 | 11 38 | (+) 6226 | -0.017753 |
|
||
| 3 1 2 1 | 2 12 1 3 | 11 38 | (-) 6226 | 0.017082 |
|
||
| 2 1 3 1 | 6 8 1 2 | 22 21 | (-) 5506 | 0.007376 |
|
||
| 2 1 3 1 | 7 8 1 2 | 23 21 | (+) 5507 | -0.007721 |
|
||
| 2 1 3 1 | 7 8 1 2 | 23 21 | (-) 5507 | 0.008861 |
|
||
| 2 1 3 1 | 4 9 1 2 | 20 22 | (+) 5547 | -0.005571 |
|
||
| 2 1 3 1 | 4 9 1 2 | 20 22 | (-) 5547 | 0.008486 |
|
||
| 2 1 3 1 | 6 9 1 2 | 22 22 | (-) 5549 | -0.005838 |
|
||
| 2 1 3 1 | 3 11 1 3 | 19 37 | (-) 6191 | 0.012406 |
|
||
| 2 1 3 1 | 2 12 1 3 | 18 38 | (-) 6233 | 0.019022 |
|
||
| 7 1 6 1 | 6 8 1 2 | 35 21 | (-) 5519 | 0.012405 |
|
||
| 7 1 6 1 | 5 9 1 2 | 34 22 | (-) 5561 | 0.019022 |
|
||
| 6 1 7 1 | 6 8 1 2 | 42 21 | (-) 5526 | 0.011878 |
|
||
| 6 1 7 1 | 5 9 1 2 | 41 22 | (+) 5568 | -0.017752 |
|
||
| 6 1 7 1 | 5 9 1 2 | 41 22 | (-) 5568 | 0.017082 |
|
||
| 6 1 7 1 | 6 10 1 3 | 42 36 | (-) 6171 | 0.007376 |
|
||
| 6 1 7 1 | 7 10 1 3 | 43 36 | (+) 6172 | -0.007721 |
|
||
| 6 1 7 1 | 7 10 1 3 | 43 36 | (-) 6172 | 0.008861 |
|
||
| 6 1 7 1 | 4 11 1 3 | 40 37 | (+) 6212 | -0.005571 |
|
||
| 6 1 7 1 | 4 11 1 3 | 40 37 | (-) 6212 | 0.008486 |
|
||
| 6 1 7 1 | 6 11 1 3 | 42 37 | (-) 6214 | -0.005839 |
|
||
| 2 2 3 2 | 4 1 1 1 | 20 40 | (+) 6321 | 0.006083 |
|
||
| 7 2 6 2 | 1 2 1 1 | 30 41 | (+) 6374 | 0.005867 |
|
||
| 4 5 1 5 | 1 13 1 1 | 1 66 | (+) 7420 | 0.005851 |
|
||
| 4 5 1 5 | 1 13 3 1 | 7 66 | (+) 7426 | 0.012424 |
|
||
| 2 5 3 5 | 4 14 1 2 | 20 81 | (+) 8084 | 0.012426 |
|
||
| 8 5 5 5 | 2 14 2 2 | 28 81 | (+) 8092 | 0.005850 |
|
||
| 8 5 1 1 | 2 9 1 2 | 2 23 | (-) 14281 | 0.005962 |
|
||
| 8 5 1 1 | 3 9 3 2 | 9 23 | (-) 14288 | 0.006438 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (+) 14899 | -0.007683 |
|
||
| 6 5 3 1 | 2 9 1 3 | 18 37 | (-) 14899 | 0.007220 |
|
||
| 4 5 5 1 | 3 10 2 3 | 29 38 | (-) 14953 | 0.006437 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (+) 14227 | -0.007683 |
|
||
| 3 5 6 1 | 5 7 1 2 | 34 21 | (-) 14227 | 0.007219 |
|
||
| 3 5 6 1 | 7 10 1 3 | 36 38 | (-) 14960 | 0.005961 |
|
||
| 8 1 1 5 | 1 10 2 1 | 4 66 | (-) 16132 | 0.007355 |
|
||
| 8 1 1 5 | 2 10 2 1 | 5 66 | (-) 16133 | 0.008534 |
|
||
| 8 1 1 5 | 3 10 2 1 | 6 66 | (-) 16134 | -0.008768 |
|
||
| 8 1 1 5 | 3 13 1 2 | 3 82 | (-) 16819 | -0.020826 |
|
||
| 8 1 1 5 | 1 13 2 2 | 4 82 | (-) 16820 | 0.007207 |
|
||
| 8 1 1 5 | 3 13 2 2 | 6 82 | (-) 16822 | 0.005952 |
|
||
| 7 1 2 5 | 7 11 1 1 | 16 67 | (+) 16187 | -0.010522 |
|
||
| 7 1 2 5 | 7 11 1 1 | 16 67 | (-) 16187 | 0.012813 |
|
||
| 7 1 2 5 | 7 13 1 2 | 16 82 | (-) 16832 | 0.012051 |
|
||
| 6 1 3 5 | 3 10 1 1 | 19 66 | (-) 16147 | -0.020825 |
|
||
| 6 1 3 5 | 4 10 1 1 | 20 66 | (-) 16148 | 0.007207 |
|
||
| 6 1 3 5 | 6 10 1 1 | 22 66 | (-) 16150 | 0.005952 |
|
||
| 6 1 3 5 | 7 13 1 2 | 23 82 | (-) 16839 | 0.014778 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.018345 |
|
||
| 3 1 6 5 | 3 10 1 1 | 32 66 | (-) 16160 | 0.014778 |
|
||
| 3 1 6 5 | 1 11 1 1 | 30 67 | (-) 16201 | -0.014443 |
|
||
| 3 1 6 5 | 2 11 1 1 | 31 67 | (-) 16202 | 0.006169 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | (-) 16207 | 0.014640 |
|
||
| 3 1 6 5 | 2 12 1 2 | 31 81 | (-) 16804 | 0.007355 |
|
||
| 3 1 6 5 | 3 12 1 2 | 32 81 | (-) 16805 | 0.008534 |
|
||
| 3 1 6 5 | 4 12 1 2 | 33 81 | (-) 16806 | -0.008768 |
|
||
| 2 1 7 5 | 3 10 1 1 | 39 66 | (-) 16167 | 0.012051 |
|
||
| 2 1 7 5 | 1 11 1 1 | 37 67 | (+) 16208 | 0.011543 |
|
||
| 2 1 7 5 | 1 11 1 1 | 37 67 | (-) 16208 | -0.012655 |
|
||
| 2 1 7 5 | 2 11 1 1 | 38 67 | (+) 16209 | -0.004867 |
|
||
| 2 1 7 5 | 2 11 1 1 | 38 67 | (-) 16209 | 0.005544 |
|
||
| 2 1 7 5 | 7 13 1 2 | 43 82 | (+) 16859 | -0.010522 |
|
||
| 2 1 7 5 | 7 13 1 2 | 43 82 | (-) 16859 | 0.012813 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | (-) 16872 | 0.014640 |
|
||
| 7 2 2 6 | 5 1 1 1 | 14 83 | (-) 16873 | -0.012656 |
|
||
| 7 2 2 6 | 6 1 1 1 | 15 83 | (-) 16874 | 0.005544 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.018345 |
|
||
| 6 2 3 6 | 5 1 1 1 | 21 83 | (-) 16880 | -0.014444 |
|
||
| 6 2 3 6 | 6 1 1 1 | 22 83 | (-) 16881 | 0.006169 |
|
||
| 6 2 3 6 | 7 3 1 1 | 23 85 | (+) 16968 | -0.011545 |
|
||
| 3 2 6 6 | 4 5 1 1 | 33 87 | (+) 17064 | 0.004868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9887
|
||
|
||
|
||
Printed all single excitations greater than 0.198610
|
||
|
||
|
||
Printed all double excitations greater than 0.004707
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7636500085 20.7799737823
|
||
2 0.8070357722 21.9605604695
|
||
3 1.1219387815 30.5295072440
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.983803198938716
|
||
@@ 5 2 -197.940417435168001
|
||
@@ 5 3 -197.625514425884802
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4603 %
|
||
|
||
Double Excitation Contribution : 2.5397 %
|
||
|
||
||T1||/||T2|| : 6.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696886 |
|
||
| 3 7 | 1 1 | 90 | | -0.696886 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.033313 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.047682 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037018 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.047682 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.033313 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.037018 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9904
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
Printed all double excitations greater than 0.031873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.9606 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1359 %
|
||
|
||
Double Excitation Contribution : 2.8641 %
|
||
|
||
||T1||/||T2|| : 5.8237
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693036 |
|
||
| 3 7 | 1 1 | 90 | | 0.693036 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.048963 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.039356 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.037078 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.039356 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.048963 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.037078 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9855
|
||
|
||
Printed all single excitations greater than 0.197115
|
||
|
||
Printed all double excitations greater than 0.033847
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.5295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7863 %
|
||
|
||
Double Excitation Contribution : 3.2137 %
|
||
|
||
||T1||/||T2|| : 5.4879
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.968996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.056190 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.051281 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.051281 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.042535 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.052656 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9757
|
||
|
||
Printed all single excitations greater than 0.196760
|
||
|
||
Printed all double excitations greater than 0.035853
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 83
|
||
Start vector guessed from diagonal
|
||
... selected element no. 90
|
||
Start vector guessed from diagonal
|
||
... selected element no. 29
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7152308330 19.4624209961
|
||
2 0.7452734286 20.2799216074
|
||
3 1.0874771239 29.5917578386
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.032222374383224
|
||
@@ 5 2 -198.002179778795067
|
||
@@ 5 3 -197.659976083481979
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4624 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2633 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2696 % / 0.4671 %
|
||
|
||
||T1||/||T2|| : 11.6076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696929 |
|
||
| 3 7 | 1 1 | 90 | | 0.696929 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.018702 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.018702 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.199262
|
||
|
||
|
||
Printed all double excitations greater than 0.017166
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1660 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 0.5736 %
|
||
|
||
||T1||/||T2|| : 10.9045
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.701879 |
|
||
| 3 7 | 1 1 | 90 | | 0.701879 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.019015 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.019424 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.019015 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019424 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9934
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.018264
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.5918 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9785 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3676 % / 0.6540 %
|
||
|
||
||T1||/||T2|| : 9.8433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.968225 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.021748 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.023156 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.024876 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.023156 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.024876 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
|
||
Printed all single excitations greater than 0.198976
|
||
|
||
|
||
Printed all double excitations greater than 0.020214
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6743017389 18.3486836911
|
||
2 0.8395948488 22.8465380107
|
||
3 1.1968459068 32.5678338114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.073151468489300
|
||
@@ 6 2 -197.907858358631643
|
||
@@ 6 3 -197.550607300554304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2798 %
|
||
|
||
Double Excitation Contribution : 2.7202 %
|
||
|
||
||T1||/||T2|| : 5.9802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.976896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 2 5 1 | 5 7 2 3 | 74 21 | 1994 | 0.034718 |
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.037937 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.040552 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.035567 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.055571 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045312 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.197261
|
||
|
||
Printed all double excitations greater than 0.032986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0558 %
|
||
|
||
Double Excitation Contribution : 2.9442 %
|
||
|
||
||T1||/||T2|| : 5.7415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.972234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.062939 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.037544 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.052682 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040236 |
|
||
| 2 5 5 5 | 5 8 2 2 | 50 75 | 11610 | -0.035430 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
Printed all double excitations greater than 0.034318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5355 %
|
||
|
||
Double Excitation Contribution : 4.4645 %
|
||
|
||
||T1||/||T2|| : 4.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.960883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.058388 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.046801 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.057052 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.045198 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.062711 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.054638 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195484
|
||
|
||
Printed all double excitations greater than 0.042259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 53
|
||
Start vector guessed from diagonal
|
||
... selected element no. 54
|
||
Start vector guessed from diagonal
|
||
... selected element no. 22
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6554564235 17.8358765719
|
||
2 0.8299117389 22.5830471871
|
||
3 1.1716461554 31.8821136935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.091996783933524
|
||
@@ 6 2 -197.917541468522870
|
||
@@ 6 3 -197.575807051976000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 0.6004 %
|
||
|
||
||T1||/||T2|| : 10.5573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.989024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.019943 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.025364 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.019530 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.022672 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.6626 %
|
||
|
||
||T1||/||T2|| : 10.1741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.985210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.029253 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.023282 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026424 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.020197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.019563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4899 % / 1.0342 %
|
||
|
||
||T1||/||T2|| : 8.0381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.028575 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.029261 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.027379 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029700 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | (-) 8612 | 0.025959 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6743017389 18.3486836911
|
||
2 0.8395948488 22.8465380107
|
||
3 1.1968459068 32.5678338114
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.073151468489272
|
||
@@ 7 2 -197.907858358631614
|
||
@@ 7 3 -197.550607300554304
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2798 %
|
||
|
||
Double Excitation Contribution : 2.7202 %
|
||
|
||
||T1||/||T2|| : 5.9802
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.976896 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 3 5 1 | 8 7 2 3 | 77 21 | 1997 | 0.034718 |
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.037937 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045312 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.055571 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.035567 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.040552 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9824
|
||
|
||
Printed all single excitations greater than 0.197261
|
||
|
||
Printed all double excitations greater than 0.032986
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8465 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0558 %
|
||
|
||
Double Excitation Contribution : 2.9442 %
|
||
|
||
||T1||/||T2|| : 5.7415
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.972234 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.052682 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.062939 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.037544 |
|
||
| 1 5 7 5 | 1 12 1 2 | 56 79 | 14812 | -0.035430 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040236 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9779
|
||
|
||
Printed all single excitations greater than 0.197034
|
||
|
||
Printed all double excitations greater than 0.034318
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.5678 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.5355 %
|
||
|
||
Double Excitation Contribution : 4.4645 %
|
||
|
||
||T1||/||T2|| : 4.6259
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.960883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.058388 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.046801 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.057052 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.045198 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.054638 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.062711 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9701
|
||
|
||
Printed all single excitations greater than 0.195484
|
||
|
||
Printed all double excitations greater than 0.042259
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 56
|
||
Start vector guessed from diagonal
|
||
... selected element no. 57
|
||
Start vector guessed from diagonal
|
||
... selected element no. 25
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6554564235 17.8358765719
|
||
2 0.8299117389 22.5830471871
|
||
3 1.1716461554 31.8821136935
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.091996783933496
|
||
@@ 7 2 -197.917541468522870
|
||
@@ 7 3 -197.575807051976000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1108 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2888 % / 0.6004 %
|
||
|
||
||T1||/||T2|| : 10.5573
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.989024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.019530 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.022672 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.025364 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.019943 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9900
|
||
|
||
|
||
Printed all single excitations greater than 0.199109
|
||
|
||
|
||
Printed all double excitations greater than 0.018860
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.5830 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0432 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.6626 %
|
||
|
||
||T1||/||T2|| : 10.1741
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.985210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.023282 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026424 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.029253 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.020197 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9865
|
||
|
||
|
||
Printed all single excitations greater than 0.199041
|
||
|
||
|
||
Printed all double excitations greater than 0.019563
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.8821 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4759 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4899 % / 1.0342 %
|
||
|
||
||T1||/||T2|| : 8.0381
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.956466 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.028575 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.029261 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.027379 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | (-) 11814 | 0.025959 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029700 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9585
|
||
|
||
|
||
Printed all single excitations greater than 0.198470
|
||
|
||
|
||
Printed all double excitations greater than 0.024691
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7636498326 20.7799689958
|
||
2 0.7661942693 20.8492066405
|
||
3 1.5600842732 42.4520525593
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.983803374838089
|
||
@@ 8 2 -197.981258938136733
|
||
@@ 8 3 -197.187368934156495
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.7800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4603 %
|
||
|
||
Double Excitation Contribution : 2.5397 %
|
||
|
||
||T1||/||T2|| : 6.1947
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.696870 |
|
||
| 3 6 | 1 1 | 30 | | 0.696902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.033209 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.037126 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.033207 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.037123 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197444
|
||
|
||
Printed all double excitations greater than 0.031873
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8492 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5360 %
|
||
|
||
Double Excitation Contribution : 2.4640 %
|
||
|
||
||T1||/||T2|| : 6.2916
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.696960 |
|
||
| 3 6 | 1 1 | 30 | | 0.696990 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032147 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.036922 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032146 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.036920 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9881
|
||
|
||
Printed all single excitations greater than 0.197521
|
||
|
||
Printed all double excitations greater than 0.031395
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4521 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8748 %
|
||
|
||
Double Excitation Contribution : 4.1252 %
|
||
|
||
||T1||/||T2|| : 4.8209
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.691343 |
|
||
| 7 2 | 1 1 | 10 | | 0.691334 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.042215 |
|
||
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.042215 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.195831
|
||
|
||
Printed all double excitations greater than 0.040621
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 30
|
||
Start vector guessed from diagonal
|
||
... selected element no. 37
|
||
Start vector guessed from diagonal
|
||
... selected element no. 10
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7452744828 20.2799502933
|
||
2 0.7678479997 20.8942069338
|
||
3 1.5466005231 42.0851410527
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.002178724604590
|
||
@@ 8 2 -197.979605207735034
|
||
@@ 8 3 -197.200852684328908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.2800 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1661 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2603 % / 0.5736 %
|
||
|
||
||T1||/||T2|| : 10.9048
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.701883 |
|
||
| 3 6 | 1 1 | 30 | | 0.701875 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004881 |
|
||
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006269 |
|
||
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | 0.006269 |
|
||
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | -0.004881 |
|
||
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.005918 |
|
||
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | -0.005918 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012365 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | 0.012365 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.004942 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004494 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | -0.004942 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | -0.004494 |
|
||
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004400 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | -0.004400 |
|
||
| 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004289 |
|
||
| 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | -0.004289 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.005841 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007159 |
|
||
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | -0.008855 |
|
||
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.008855 |
|
||
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | -0.007159 |
|
||
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007467 |
|
||
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | -0.007467 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | 0.015230 |
|
||
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | -0.004574 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009001 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | 0.007418 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | 0.007655 |
|
||
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | -0.008029 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007418 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007655 |
|
||
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.003898 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | 0.007662 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | 0.009001 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | -0.004215 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | -0.004683 |
|
||
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.008029 |
|
||
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004790 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | -0.003677 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | -0.004287 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.004683 |
|
||
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | -0.003898 |
|
||
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | -0.006313 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.003676 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.004286 |
|
||
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.006313 |
|
||
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | -0.004790 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004028 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012497 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004451 |
|
||
| 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004804 |
|
||
| 6 1 1 3 | 1 2 3 1 | 15 26 | (+) 5843 | 0.003666 |
|
||
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | -0.005256 |
|
||
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | -0.005116 |
|
||
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | 0.007141 |
|
||
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | 0.005063 |
|
||
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | -0.005402 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | 0.003898 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | 0.003891 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | -0.006325 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | 0.003837 |
|
||
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | 0.004635 |
|
||
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004873 |
|
||
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004097 |
|
||
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004953 |
|
||
| 2 8 5 6 | 7 2 2 1 | 52 53 | (-) 7716 | 0.003719 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.004104 |
|
||
| 1 8 6 6 | 6 2 1 1 | 58 53 | (+) 7722 | 0.007443 |
|
||
| 1 8 6 6 | 6 2 1 1 | 58 53 | (-) 7722 | -0.004846 |
|
||
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003952 |
|
||
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | 0.003793 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | 0.004028 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | -0.012497 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | -0.004451 |
|
||
| 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | 0.004804 |
|
||
| 7 1 1 2 | 1 8 3 1 | 15 29 | (+) 10671 | 0.003666 |
|
||
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005256 |
|
||
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007142 |
|
||
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005063 |
|
||
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005116 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003898 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003891 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006325 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003837 |
|
||
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004635 |
|
||
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.005402 |
|
||
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003793 |
|
||
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | 0.004097 |
|
||
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | 0.004953 |
|
||
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | 0.003952 |
|
||
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | 0.004873 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | -0.004105 |
|
||
| 4 5 6 6 | 3 5 1 1 | 55 56 | (-) 12547 | 0.004846 |
|
||
| 1 5 7 6 | 11 5 1 1 | 66 56 | (-) 12558 | 0.003719 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | 0.005840 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007662 |
|
||
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003832 |
|
||
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011635 |
|
||
| 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003877 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015229 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.015851 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.004573 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (-) 16222 | -0.003765 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | -0.005136 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | 0.009478 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | -0.006880 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | 0.007469 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004215 |
|
||
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004075 |
|
||
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | 0.011635 |
|
||
| 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | 0.003877 |
|
||
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007549 |
|
||
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003921 |
|
||
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006252 |
|
||
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | 0.012050 |
|
||
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | 0.003832 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005135 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009478 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006880 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007469 |
|
||
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004674 |
|
||
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.012050 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.017811 |
|
||
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | 0.004075 |
|
||
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | 0.007549 |
|
||
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | -0.003921 |
|
||
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | -0.004674 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | 0.015852 |
|
||
| 6 6 3 6 | 5 1 1 1 | 21 82 | (-) 16880 | -0.003765 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.017812 |
|
||
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | 0.006252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9958
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.003653
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1032 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2787 % / 0.6181 %
|
||
|
||
||T1||/||T2|| : 10.5124
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.702564 |
|
||
| 3 6 | 1 1 | 30 | | 0.702589 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 8 1 3 3 | 36 7 | (-) 612 | -0.004947 |
|
||
| 5 4 1 1 | 12 2 2 3 | 26 8 | (-) 698 | 0.006349 |
|
||
| 5 4 1 1 | 5 2 3 3 | 33 8 | (-) 705 | -0.006349 |
|
||
| 6 4 2 1 | 1 1 1 3 | 43 7 | (-) 619 | 0.004947 |
|
||
| 1 4 5 1 | 10 1 2 3 | 79 7 | (-) 655 | -0.006002 |
|
||
| 2 4 6 1 | 4 1 1 3 | 86 7 | (-) 662 | 0.006001 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | 0.012566 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.012565 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | -0.005216 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | -0.004766 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.005216 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.004767 |
|
||
| 5 3 1 2 | 14 6 3 1 | 42 15 | (-) 1386 | -0.004450 |
|
||
| 6 3 2 2 | 7 6 1 1 | 49 15 | (-) 1393 | 0.004450 |
|
||
| 7 3 3 2 | 3 5 1 1 | 52 14 | (-) 1300 | -0.004373 |
|
||
| 1 3 5 2 | 3 5 1 1 | 59 14 | (-) 1307 | 0.004373 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | -0.006053 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (-) 2117 | -0.007295 |
|
||
| 5 2 1 3 | 12 7 1 1 | 12 23 | (-) 2124 | 0.009054 |
|
||
| 2 2 6 3 | 6 3 1 1 | 88 19 | (-) 1816 | -0.009054 |
|
||
| 3 2 7 3 | 6 3 1 1 | 95 19 | (-) 1823 | 0.007295 |
|
||
| 5 7 1 6 | 1 3 1 1 | 1 32 | (-) 2977 | -0.007578 |
|
||
| 5 7 1 6 | 8 3 1 1 | 8 32 | (-) 2984 | 0.007578 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.015937 |
|
||
| 5 6 1 7 | 13 2 1 1 | 13 38 | (+) 3565 | 0.005222 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | 0.009147 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.007875 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.007960 |
|
||
| 5 6 1 7 | 4 5 1 1 | 4 41 | (-) 3844 | 0.009857 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | 0.007876 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | 0.007960 |
|
||
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | -0.004105 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.007795 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.009146 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.004934 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.005020 |
|
||
| 1 6 5 7 | 11 1 2 1 | 80 37 | (-) 3536 | -0.009857 |
|
||
| 1 6 5 7 | 1 2 2 1 | 70 38 | (-) 3622 | -0.004872 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (+) 3629 | 0.004386 |
|
||
| 1 6 5 7 | 8 2 2 1 | 77 38 | (-) 3629 | 0.003927 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | -0.005019 |
|
||
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.004105 |
|
||
| 2 6 6 7 | 5 1 1 1 | 87 37 | (-) 3543 | 0.007698 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (+) 3923 | -0.004387 |
|
||
| 2 6 6 7 | 1 5 1 1 | 83 41 | (-) 3923 | -0.003927 |
|
||
| 3 6 7 7 | 4 4 1 1 | 93 40 | (-) 3837 | -0.007698 |
|
||
| 3 6 7 7 | 1 5 1 1 | 90 41 | (-) 3930 | 0.004872 |
|
||
| 6 4 1 2 | 1 2 2 1 | 8 23 | (+) 5632 | 0.004087 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | -0.012710 |
|
||
| 6 4 1 2 | 1 3 2 1 | 8 24 | (+) 5700 | -0.004505 |
|
||
| 6 4 1 2 | 1 3 3 1 | 15 24 | (+) 5707 | 0.004873 |
|
||
| 6 7 1 5 | 2 2 3 2 | 16 46 | (-) 7204 | 0.005304 |
|
||
| 5 7 2 5 | 1 2 1 2 | 22 46 | (-) 7210 | 0.005122 |
|
||
| 5 7 2 5 | 4 2 1 2 | 25 46 | (+) 7213 | -0.007256 |
|
||
| 5 7 2 5 | 6 2 1 2 | 27 46 | (-) 7215 | -0.005122 |
|
||
| 2 7 5 5 | 7 2 2 2 | 52 46 | (-) 7240 | 0.004681 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (+) 7243 | -0.003942 |
|
||
| 1 7 6 5 | 3 2 1 2 | 55 46 | (-) 7243 | -0.003945 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (+) 7244 | 0.006402 |
|
||
| 1 7 6 5 | 4 2 1 2 | 56 46 | (-) 7244 | -0.003893 |
|
||
| 1 7 6 5 | 6 2 1 2 | 58 46 | (-) 7246 | -0.004681 |
|
||
| 5 8 2 6 | 1 2 1 1 | 22 53 | (-) 7686 | 0.004919 |
|
||
| 5 8 2 6 | 4 2 1 1 | 25 53 | (-) 7689 | 0.004232 |
|
||
| 5 8 2 6 | 6 2 1 1 | 27 53 | (-) 7691 | -0.004919 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (+) 7720 | 0.008298 |
|
||
| 1 8 6 6 | 4 2 1 1 | 56 53 | (-) 7720 | -0.006523 |
|
||
| 5 5 2 7 | 4 1 1 1 | 25 55 | (+) 7825 | -0.003838 |
|
||
| 5 5 2 7 | 4 12 1 1 | 25 66 | (+) 8573 | -0.003838 |
|
||
| 7 1 1 2 | 1 5 2 1 | 8 26 | (+) 10460 | -0.004087 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.012709 |
|
||
| 7 1 1 2 | 1 6 2 1 | 8 27 | (+) 10528 | 0.004505 |
|
||
| 7 1 1 2 | 1 6 3 1 | 15 27 | (+) 10535 | -0.004872 |
|
||
| 7 6 1 5 | 2 2 3 2 | 16 46 | (-) 11828 | -0.005304 |
|
||
| 8 6 2 5 | 1 2 1 2 | 22 46 | (+) 11834 | 0.007256 |
|
||
| 8 6 2 5 | 3 2 1 2 | 24 46 | (-) 11836 | -0.005122 |
|
||
| 5 6 3 5 | 11 2 1 2 | 35 46 | (-) 11847 | -0.005122 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (+) 11864 | 0.003941 |
|
||
| 3 6 5 5 | 7 2 2 2 | 52 46 | (-) 11864 | 0.003945 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (+) 11865 | -0.006402 |
|
||
| 4 6 6 5 | 1 2 1 2 | 53 46 | (-) 11865 | 0.003893 |
|
||
| 4 6 6 5 | 3 2 1 2 | 55 46 | (-) 11867 | -0.004681 |
|
||
| 1 6 7 5 | 11 2 1 2 | 66 46 | (-) 11878 | -0.004681 |
|
||
| 8 5 2 6 | 1 2 1 1 | 22 53 | (+) 12310 | 0.003838 |
|
||
| 8 5 2 6 | 1 5 1 1 | 22 56 | (-) 12514 | -0.004232 |
|
||
| 8 5 2 6 | 3 5 1 1 | 24 56 | (-) 12516 | -0.004919 |
|
||
| 8 5 2 6 | 1 7 1 1 | 22 58 | (+) 12650 | -0.003838 |
|
||
| 5 5 3 6 | 11 5 1 1 | 35 56 | (-) 12527 | -0.004919 |
|
||
| 4 5 6 6 | 1 5 1 1 | 53 56 | (-) 12545 | 0.006523 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.006053 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | -0.007795 |
|
||
| 8 5 1 5 | 2 13 1 1 | 2 66 | (-) 16173 | 0.003887 |
|
||
| 8 5 1 5 | 1 13 3 1 | 7 66 | (-) 16178 | 0.011806 |
|
||
| 8 5 1 5 | 3 13 3 1 | 9 66 | (-) 16180 | 0.003885 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | -0.015938 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (-) 16220 | 0.016645 |
|
||
| 8 5 1 5 | 2 14 3 1 | 8 67 | (+) 16222 | 0.005222 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (+) 16823 | 0.005210 |
|
||
| 8 5 1 5 | 1 14 3 2 | 7 81 | (-) 16823 | -0.009606 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (+) 16824 | 0.006969 |
|
||
| 8 5 1 5 | 2 14 3 2 | 8 81 | (-) 16824 | -0.007567 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | 0.004934 |
|
||
| 6 5 3 5 | 1 12 1 1 | 17 65 | (-) 16145 | 0.004112 |
|
||
| 6 5 3 5 | 4 14 1 2 | 20 81 | (-) 16836 | -0.011806 |
|
||
| 6 5 3 5 | 6 14 1 2 | 22 81 | (-) 16838 | -0.003885 |
|
||
| 4 5 5 5 | 2 13 2 1 | 28 66 | (-) 16199 | 0.007641 |
|
||
| 4 5 5 5 | 3 13 2 1 | 29 66 | (-) 16200 | -0.003967 |
|
||
| 4 5 5 5 | 2 3 1 2 | 25 70 | (+) 16368 | 0.006315 |
|
||
| 4 5 5 5 | 1 14 2 2 | 27 81 | (-) 16843 | -0.013965 |
|
||
| 4 5 5 5 | 3 14 2 2 | 29 81 | (-) 16845 | -0.003887 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (+) 16158 | -0.005210 |
|
||
| 3 5 6 5 | 1 12 1 1 | 30 65 | (-) 16158 | 0.009606 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (+) 16159 | -0.006969 |
|
||
| 3 5 6 5 | 2 12 1 1 | 31 65 | (-) 16159 | 0.007567 |
|
||
| 3 5 6 5 | 1 13 1 1 | 30 66 | (-) 16201 | -0.004717 |
|
||
| 2 5 7 5 | 7 12 1 1 | 43 65 | (-) 16171 | 0.013964 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.018199 |
|
||
| 2 5 7 5 | 1 13 1 2 | 37 80 | (-) 16810 | -0.004112 |
|
||
| 8 6 1 6 | 2 1 2 1 | 5 82 | (-) 16864 | -0.007641 |
|
||
| 8 6 1 6 | 3 1 2 1 | 6 82 | (-) 16865 | 0.003967 |
|
||
| 8 6 1 6 | 1 1 3 1 | 7 82 | (-) 16866 | 0.004717 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | (-) 16878 | -0.016643 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.018197 |
|
||
| 2 6 7 6 | 2 4 1 1 | 38 85 | (+) 17026 | -0.006315 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9970
|
||
|
||
|
||
Printed all single excitations greater than 0.199101
|
||
|
||
|
||
Printed all double excitations greater than 0.003788
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.0851 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5959 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4248 % / 0.9793 %
|
||
|
||
||T1||/||T2|| : 8.3798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.700253 |
|
||
| 7 2 | 1 1 | 10 | | 0.700266 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 1 | 3 2 1 3 | 3 8 | (-) 675 | -0.008367 |
|
||
| 5 4 1 1 | 10 2 1 3 | 10 8 | (-) 682 | -0.008366 |
|
||
| 6 4 2 1 | 4 2 1 3 | 46 8 | (+) 718 | 0.005178 |
|
||
| 6 4 2 1 | 4 2 1 3 | 46 8 | (-) 718 | 0.008632 |
|
||
| 7 4 3 1 | 7 1 1 3 | 56 7 | (-) 632 | -0.007246 |
|
||
| 7 4 3 1 | 4 2 1 3 | 53 8 | (+) 725 | 0.005177 |
|
||
| 7 4 3 1 | 4 2 1 3 | 53 8 | (-) 725 | 0.008631 |
|
||
| 1 4 5 1 | 7 1 1 3 | 63 7 | (-) 639 | -0.007246 |
|
||
| 5 3 1 2 | 9 5 1 1 | 9 14 | (-) 1257 | -0.007239 |
|
||
| 5 3 1 2 | 2 5 2 1 | 16 14 | (-) 1264 | -0.007240 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (+) 1277 | 0.020444 |
|
||
| 5 3 1 2 | 1 5 3 1 | 29 14 | (-) 1277 | 0.020477 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (+) 1284 | 0.020444 |
|
||
| 5 3 1 2 | 8 5 3 1 | 36 14 | (-) 1284 | 0.020477 |
|
||
| 1 3 5 2 | 3 5 2 1 | 72 14 | (+) 1320 | -0.006756 |
|
||
| 1 3 5 2 | 3 5 2 1 | 72 14 | (-) 1320 | -0.006975 |
|
||
| 1 3 5 2 | 10 5 2 1 | 79 14 | (+) 1327 | -0.006756 |
|
||
| 1 3 5 2 | 10 5 2 1 | 79 14 | (-) 1327 | -0.006975 |
|
||
| 1 3 5 2 | 6 6 1 1 | 62 15 | (+) 1406 | -0.004833 |
|
||
| 1 3 5 2 | 6 6 1 1 | 62 15 | (-) 1406 | -0.005892 |
|
||
| 1 3 5 2 | 13 6 1 1 | 69 15 | (+) 1413 | -0.004833 |
|
||
| 1 3 5 2 | 13 6 1 1 | 69 15 | (-) 1413 | -0.005892 |
|
||
| 5 2 1 3 | 12 4 1 1 | 12 20 | (-) 1836 | -0.012999 |
|
||
| 5 2 1 3 | 5 4 2 1 | 19 20 | (-) 1843 | -0.010226 |
|
||
| 5 2 1 3 | 5 7 1 1 | 5 23 | (+) 2117 | 0.014628 |
|
||
| 5 2 1 3 | 7 7 1 1 | 7 23 | (+) 2119 | 0.005046 |
|
||
| 5 2 1 3 | 11 7 2 1 | 25 23 | (-) 2137 | -0.010227 |
|
||
| 5 2 1 3 | 4 7 3 1 | 32 23 | (-) 2144 | -0.012998 |
|
||
| 5 7 1 6 | 7 3 2 1 | 21 32 | (+) 2997 | -0.010366 |
|
||
| 5 7 1 6 | 7 3 2 1 | 21 32 | (-) 2997 | -0.012703 |
|
||
| 5 7 1 6 | 14 3 2 1 | 28 32 | (+) 3004 | -0.010365 |
|
||
| 5 7 1 6 | 14 3 2 1 | 28 32 | (-) 3004 | -0.012702 |
|
||
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.020420 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (+) 3563 | -0.016275 |
|
||
| 5 6 1 7 | 11 2 1 1 | 11 38 | (-) 3563 | -0.016690 |
|
||
| 5 6 1 7 | 13 2 2 1 | 27 38 | (-) 3579 | -0.005935 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (+) 3586 | -0.005491 |
|
||
| 5 6 1 7 | 6 2 3 1 | 34 38 | (-) 3586 | -0.006620 |
|
||
| 5 6 1 7 | 1 3 1 1 | 1 39 | (+) 3649 | -0.004969 |
|
||
| 5 6 1 7 | 1 3 1 1 | 1 39 | (-) 3649 | -0.005472 |
|
||
| 5 6 1 7 | 3 5 2 1 | 17 41 | (-) 3857 | -0.016694 |
|
||
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.020417 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (+) 3880 | -0.005491 |
|
||
| 5 6 1 7 | 12 5 3 1 | 40 41 | (-) 3880 | -0.006621 |
|
||
| 5 6 1 7 | 7 6 1 1 | 7 42 | (-) 3943 | -0.005472 |
|
||
| 5 6 1 7 | 14 6 1 1 | 14 42 | (-) 3950 | -0.006118 |
|
||
| 6 6 2 7 | 5 2 1 1 | 47 38 | (-) 3599 | 0.014137 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (+) 3887 | -0.005680 |
|
||
| 6 6 2 7 | 5 5 1 1 | 47 41 | (-) 3887 | -0.005935 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (+) 3606 | 0.011336 |
|
||
| 7 6 3 7 | 5 2 1 1 | 54 38 | (-) 3606 | 0.012245 |
|
||
| 1 6 5 7 | 4 5 1 1 | 60 41 | (-) 3900 | 0.012245 |
|
||
| 1 6 5 7 | 11 5 1 1 | 67 41 | (-) 3907 | 0.014137 |
|
||
| 3 6 7 7 | 1 2 1 1 | 90 38 | (-) 3642 | -0.006118 |
|
||
| 5 3 2 1 | 1 1 1 2 | 22 8 | (-) 4626 | -0.005785 |
|
||
| 5 3 2 1 | 6 1 1 2 | 27 8 | (-) 4631 | 0.005182 |
|
||
| 1 3 6 1 | 4 1 1 2 | 56 8 | (-) 4660 | 0.004886 |
|
||
| 6 4 1 2 | 1 2 3 1 | 15 23 | (+) 5639 | 0.008094 |
|
||
| 2 4 5 2 | 7 1 1 1 | 45 22 | (+) 5601 | 0.006610 |
|
||
| 8 2 2 1 | 3 1 1 2 | 24 8 | (-) 9252 | -0.005182 |
|
||
| 5 2 3 1 | 11 1 1 2 | 35 8 | (-) 9263 | -0.005785 |
|
||
| 4 2 6 1 | 1 1 1 2 | 53 8 | (-) 9281 | 0.004887 |
|
||
| 7 1 1 2 | 1 5 3 1 | 15 26 | (+) 10467 | 0.008095 |
|
||
| 8 1 2 2 | 3 6 1 1 | 24 27 | (+) 10544 | 0.005082 |
|
||
| 3 1 5 2 | 7 4 1 1 | 45 25 | (+) 10429 | 0.006610 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (+) 14936 | -0.014629 |
|
||
| 7 1 2 1 | 3 11 1 3 | 12 37 | (-) 14936 | 0.012751 |
|
||
| 7 1 2 1 | 5 11 1 3 | 14 37 | (+) 14938 | -0.005047 |
|
||
| 7 1 2 1 | 2 12 1 3 | 11 38 | (-) 14978 | 0.016487 |
|
||
| 7 1 2 1 | 3 12 1 3 | 12 38 | (+) 14979 | -0.006480 |
|
||
| 6 1 3 1 | 6 8 1 2 | 22 21 | (+) 14258 | -0.005465 |
|
||
| 6 1 3 1 | 6 8 1 2 | 22 21 | (-) 14258 | 0.006584 |
|
||
| 6 1 3 1 | 7 8 1 2 | 23 21 | (+) 14259 | -0.008251 |
|
||
| 6 1 3 1 | 7 8 1 2 | 23 21 | (-) 14259 | 0.010731 |
|
||
| 6 1 3 1 | 4 9 1 2 | 20 22 | (-) 14299 | 0.009866 |
|
||
| 6 1 3 1 | 6 9 1 2 | 22 22 | (-) 14301 | -0.006330 |
|
||
| 6 1 3 1 | 3 11 1 3 | 19 37 | (-) 14943 | 0.013970 |
|
||
| 6 1 3 1 | 2 12 1 3 | 18 38 | (-) 14985 | 0.018444 |
|
||
| 6 1 3 1 | 3 12 1 3 | 19 38 | (-) 14986 | 0.005255 |
|
||
| 3 1 6 1 | 6 8 1 2 | 35 21 | (-) 14271 | 0.013969 |
|
||
| 3 1 6 1 | 5 9 1 2 | 34 22 | (-) 14313 | 0.018445 |
|
||
| 3 1 6 1 | 6 9 1 2 | 35 22 | (-) 14314 | 0.005255 |
|
||
| 2 1 7 1 | 6 8 1 2 | 42 21 | (-) 14278 | 0.012750 |
|
||
| 2 1 7 1 | 5 9 1 2 | 41 22 | (-) 14320 | 0.016488 |
|
||
| 2 1 7 1 | 6 9 1 2 | 42 22 | (+) 14321 | -0.006480 |
|
||
| 2 1 7 1 | 6 10 1 3 | 42 36 | (+) 14923 | -0.005466 |
|
||
| 2 1 7 1 | 6 10 1 3 | 42 36 | (-) 14923 | 0.006584 |
|
||
| 2 1 7 1 | 7 10 1 3 | 43 36 | (+) 14924 | -0.008251 |
|
||
| 2 1 7 1 | 7 10 1 3 | 43 36 | (-) 14924 | 0.010731 |
|
||
| 2 1 7 1 | 4 11 1 3 | 40 37 | (-) 14964 | 0.009866 |
|
||
| 2 1 7 1 | 6 11 1 3 | 42 37 | (-) 14966 | -0.006329 |
|
||
| 8 5 1 5 | 1 13 1 1 | 1 66 | (+) 16172 | 0.005680 |
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | (+) 16220 | 0.016275 |
|
||
| 7 5 2 5 | 6 2 1 2 | 15 69 | (+) 16315 | -0.011335 |
|
||
| 4 5 5 5 | 1 4 1 2 | 24 71 | (+) 16410 | 0.004969 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9957
|
||
|
||
|
||
Printed all single excitations greater than 0.198591
|
||
|
||
|
||
Printed all double excitations greater than 0.004740
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7474532074040496
|
||
Iter. 1: Coupled cluster CCSD energy : -198.7475197322285680
|
||
Iter. 2: Coupled cluster CCSD energy : -198.7518690214297976
|
||
Iter. 3: Coupled cluster CCSD energy : -198.7520654175304458
|
||
Iter. 4: Coupled cluster CCSD energy : -198.7520700931929127
|
||
Iter. 5: Coupled cluster CCSD energy : -198.7520833454196634
|
||
Iter. 6: Coupled cluster CCSD energy : -198.7520830731935746
|
||
Iter. 7: Coupled cluster CCSD energy : -198.7520829170276784
|
||
Iter. 8: Coupled cluster CCSD energy : -198.7520828730295079
|
||
Iter. 9: Coupled cluster CCSD energy : -198.7520828635716441
|
||
|
||
CCSD energy converged to within 0.10D-07 is -198.752082863572
|
||
Final 2-norm of the CC vector function: 2.57114365D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total RSTAR energy: -198.7474532074
|
||
|
||
Total CCSD energy: -198.7520828636
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+---------------------------+
|
||
! CCSD Excitation Energies !
|
||
+---------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9890860768 26.9144012515
|
||
2 1.0890618533 29.6348805182
|
||
3 1.2304314605 33.4817432153
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.762996786808287
|
||
@@ 1 2 -197.663021010286485
|
||
@@ 1 3 -197.521651403087048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.4975 %
|
||
|
||
Double Excitation Contribution : 2.5025 %
|
||
|
||
||T1||/||T2|| : 6.2417
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.693637 |
|
||
| 7 7 | 1 1 | 89 | | 0.693637 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.034321 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.034321 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.044563 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.044563 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9842
|
||
|
||
Printed all single excitations greater than 0.197482
|
||
|
||
Printed all double excitations greater than 0.031639
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6349 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9153 %
|
||
|
||
Double Excitation Contribution : 3.0847 %
|
||
|
||
||T1||/||T2|| : 5.6052
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.211123 |
|
||
| 6 6 | 1 1 | 82 | | 0.653514 |
|
||
| 7 7 | 1 1 | 89 | | 0.653514 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.042148 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.059802 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.042148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9518
|
||
|
||
Printed all single excitations greater than 0.196891
|
||
|
||
Printed all double excitations greater than 0.035126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8251 %
|
||
|
||
Double Excitation Contribution : 3.1749 %
|
||
|
||
||T1||/||T2|| : 5.5225
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.941742 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.039540 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.043795 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.043795 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.048338 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9458
|
||
|
||
Printed all single excitations greater than 0.196800
|
||
|
||
Printed all double excitations greater than 0.035636
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9230731035 25.1180968739
|
||
2 0.9624744498 26.1902620455
|
||
3 1.1646222865 31.6909844977
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.829009760046830
|
||
@@ 1 2 -197.789608413782673
|
||
@@ 1 3 -197.587460577060938
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1181 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2915 % / 0.3306 %
|
||
|
||
||T1||/||T2|| : 12.6390
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.674076 |
|
||
| 7 7 | 1 1 | 89 | | 0.674076 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.026404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9537
|
||
|
||
|
||
Printed all single excitations greater than 0.199377
|
||
|
||
|
||
Printed all double excitations greater than 0.015775
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5876 %
|
||
|
||
||T1||/||T2|| : 11.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.694626 |
|
||
| 7 7 | 1 1 | 89 | | -0.694626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.033296 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.6910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2571 % / 0.7029 %
|
||
|
||
||T1||/||T2|| : 10.1575
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.952040 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.022513 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.022513 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.028347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.199038
|
||
|
||
|
||
Printed all double excitations greater than 0.019595
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6299209012 17.1410196641
|
||
2 1.0334523579 28.1216691744
|
||
3 1.2550905564 34.1527513495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.122161962385036
|
||
@@ 2 2 -197.718630505637151
|
||
@@ 2 3 -197.496992307134093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9758 %
|
||
|
||
Double Excitation Contribution : 3.0242 %
|
||
|
||
||T1||/||T2|| : 5.6627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.974227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.050932 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.062461 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.035426 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.049427 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.038089 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3706 %
|
||
|
||
Double Excitation Contribution : 2.6294 %
|
||
|
||
||T1||/||T2|| : 6.0854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.940807 |
|
||
| 5 6 | 3 1 | 54 | | -0.237050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.041005 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | 11526 | 0.032512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.197353
|
||
|
||
Printed all double excitations greater than 0.032431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2509 %
|
||
|
||
Double Excitation Contribution : 4.7491 %
|
||
|
||
||T1||/||T2|| : 4.4785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.950157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.058444 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.044880 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.051427 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.049159 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.072346 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.050179 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.061912 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195193
|
||
|
||
Printed all double excitations greater than 0.043585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5970155060 16.2456183122
|
||
2 0.9764175451 26.5696729686
|
||
3 1.2149969601 33.0617490940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.155067357603741
|
||
@@ 2 2 -197.775665318489359
|
||
@@ 2 3 -197.537085903515930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2468 % / 0.6684 %
|
||
|
||
||T1||/||T2|| : 10.4049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.971509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.030469 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.020619 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.023948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 0.6362 %
|
||
|
||
||T1||/||T2|| : 10.9008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.935368 |
|
||
| 5 6 | 3 1 | 54 | | -0.245340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 8 2 3 | 10 34 | (+) 2254 | 0.004613 |
|
||
| 2 1 1 1 | 3 8 2 3 | 10 34 | (-) 2254 | 0.007097 |
|
||
| 1 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.007550 |
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (+) 2077 | 0.004899 |
|
||
| 8 1 7 1 | 1 9 1 2 | 66 22 | (-) 1494 | 0.007439 |
|
||
| 4 3 3 3 | 1 3 1 1 | 35 49 | (+) 3299 | 0.004613 |
|
||
| 4 3 3 3 | 1 3 1 1 | 35 49 | (-) 3299 | 0.007097 |
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | -0.009492 |
|
||
| 2 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | -0.009531 |
|
||
| 2 5 1 5 | 5 6 3 2 | 19 73 | (-) 4915 | 0.008203 |
|
||
| 2 5 1 5 | 3 7 1 2 | 3 74 | (+) 4967 | -0.004896 |
|
||
| 2 5 1 5 | 4 7 1 2 | 4 74 | (+) 4968 | -0.003819 |
|
||
| 2 5 1 5 | 6 7 1 2 | 6 74 | (+) 4970 | -0.004751 |
|
||
| 2 5 1 5 | 1 7 2 2 | 8 74 | (+) 4972 | -0.005144 |
|
||
| 2 5 1 5 | 2 7 3 2 | 16 74 | (+) 4980 | 0.008120 |
|
||
| 2 5 1 5 | 3 7 3 2 | 17 74 | (+) 4981 | -0.010118 |
|
||
| 2 5 1 5 | 4 7 3 2 | 18 74 | (+) 4982 | 0.004283 |
|
||
| 2 5 1 5 | 4 9 1 2 | 4 76 | (-) 5104 | 0.004072 |
|
||
| 2 5 1 5 | 5 9 1 2 | 5 76 | (-) 5105 | -0.004370 |
|
||
| 2 5 1 5 | 3 11 3 2 | 17 78 | (-) 5253 | 0.005431 |
|
||
| 2 5 1 5 | 6 11 3 2 | 20 78 | (-) 5256 | -0.003865 |
|
||
| 2 5 1 5 | 3 12 1 2 | 3 79 | (-) 5307 | 0.004637 |
|
||
| 2 5 1 5 | 3 12 2 2 | 10 79 | (+) 5314 | -0.005492 |
|
||
| 2 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.006275 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | -0.012703 |
|
||
| 1 5 2 5 | 10 8 1 2 | 31 75 | (-) 5063 | 0.004802 |
|
||
| 1 5 2 5 | 3 9 1 2 | 24 76 | (+) 5124 | -0.005526 |
|
||
| 1 5 2 5 | 3 9 1 2 | 24 76 | (-) 5124 | 0.009464 |
|
||
| 1 5 2 5 | 10 10 1 2 | 31 77 | (+) 5199 | 0.003781 |
|
||
| 1 5 2 5 | 10 10 1 2 | 31 77 | (-) 5199 | 0.007245 |
|
||
| 1 5 2 5 | 8 11 1 2 | 29 78 | (+) 5265 | -0.005102 |
|
||
| 1 5 2 5 | 8 11 1 2 | 29 78 | (-) 5265 | 0.005160 |
|
||
| 4 5 3 5 | 2 11 1 2 | 36 78 | (+) 5272 | -0.004618 |
|
||
| 4 5 3 5 | 2 11 1 2 | 36 78 | (-) 5272 | 0.005324 |
|
||
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | -0.004299 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | (+) 4873 | 0.005387 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | (-) 4873 | -0.009538 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | 0.012095 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.017464 |
|
||
| 6 5 5 5 | 2 6 1 2 | 39 73 | (-) 4935 | -0.004012 |
|
||
| 6 5 5 5 | 6 8 1 2 | 43 75 | (+) 5075 | -0.007781 |
|
||
| 6 5 5 5 | 6 8 1 2 | 43 75 | (-) 5075 | 0.007406 |
|
||
| 6 5 5 5 | 6 8 2 2 | 50 75 | (+) 5082 | -0.005356 |
|
||
| 6 5 5 5 | 6 8 2 2 | 50 75 | (-) 5082 | 0.008175 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | (+) 4885 | 0.007288 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | (-) 4885 | -0.012308 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | (+) 4892 | 0.008354 |
|
||
| 5 5 6 5 | 13 5 1 2 | 64 72 | (-) 4892 | -0.011426 |
|
||
| 5 5 6 5 | 7 7 1 2 | 58 74 | (-) 5022 | 0.009011 |
|
||
| 5 5 6 5 | 6 11 1 2 | 57 78 | (+) 5293 | -0.005002 |
|
||
| 5 5 6 5 | 6 11 1 2 | 57 78 | (-) 5293 | 0.003754 |
|
||
| 5 7 6 7 | 5 4 1 1 | 56 92 | (+) 6244 | 0.003781 |
|
||
| 5 7 6 7 | 5 4 1 1 | 56 92 | (-) 6244 | 0.007245 |
|
||
| 4 3 1 1 | 2 4 2 3 | 5 18 | (+) 7196 | -0.008556 |
|
||
| 2 3 3 1 | 7 2 1 3 | 23 16 | (+) 7128 | 0.006872 |
|
||
| 7 3 6 1 | 1 5 1 3 | 30 19 | (+) 7264 | 0.003963 |
|
||
| 4 7 1 5 | 3 4 2 2 | 6 48 | (-) 8487 | -0.004956 |
|
||
| 4 7 1 5 | 1 4 3 2 | 7 48 | (-) 8488 | -0.007139 |
|
||
| 4 7 1 5 | 2 4 3 2 | 8 48 | (-) 8489 | 0.006441 |
|
||
| 6 5 1 1 | 5 4 3 3 | 19 32 | (+) 11511 | -0.003812 |
|
||
| 6 5 1 1 | 5 4 3 3 | 19 32 | (-) 11511 | 0.007214 |
|
||
| 6 5 1 1 | 6 4 3 3 | 20 32 | (-) 11512 | 0.004796 |
|
||
| 6 5 1 1 | 7 4 3 3 | 21 32 | (-) 11513 | -0.007716 |
|
||
| 6 5 1 1 | 6 5 1 3 | 6 33 | (-) 11566 | 0.010233 |
|
||
| 6 5 1 1 | 3 5 2 3 | 10 33 | (-) 11570 | -0.004183 |
|
||
| 6 5 1 1 | 5 5 3 3 | 19 33 | (-) 11579 | 0.017462 |
|
||
| 6 5 1 1 | 6 5 3 3 | 20 33 | (-) 11580 | -0.010589 |
|
||
| 6 5 1 1 | 7 5 3 3 | 21 33 | (-) 11581 | 0.006639 |
|
||
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.004538 |
|
||
| 5 5 2 1 | 13 4 1 3 | 34 32 | (-) 11526 | -0.014210 |
|
||
| 5 5 2 1 | 14 4 1 3 | 35 32 | (-) 11527 | 0.005455 |
|
||
| 5 5 2 1 | 5 5 1 3 | 26 33 | (-) 11586 | 0.010651 |
|
||
| 5 5 2 1 | 6 5 1 3 | 27 33 | (-) 11587 | -0.008812 |
|
||
| 5 5 2 1 | 7 5 1 3 | 28 33 | (-) 11588 | 0.004490 |
|
||
| 5 5 2 1 | 13 6 1 3 | 34 34 | (-) 11662 | -0.003753 |
|
||
| 8 5 3 1 | 2 4 1 3 | 37 32 | (-) 11529 | 0.005019 |
|
||
| 2 5 5 1 | 2 4 2 3 | 47 32 | (-) 11539 | 0.011211 |
|
||
| 2 5 5 1 | 2 6 2 3 | 47 34 | (-) 11675 | -0.007981 |
|
||
| 1 5 6 1 | 2 4 1 3 | 54 32 | (+) 11546 | -0.006728 |
|
||
| 1 5 6 1 | 2 4 1 3 | 54 32 | (-) 11546 | 0.009065 |
|
||
| 1 5 6 1 | 10 5 1 3 | 62 33 | (-) 11622 | 0.004810 |
|
||
| 6 1 1 5 | 3 7 3 2 | 17 76 | (-) 14501 | -0.004377 |
|
||
| 6 1 1 5 | 4 7 3 2 | 18 76 | (-) 14502 | -0.011166 |
|
||
| 6 1 1 5 | 5 7 3 2 | 19 76 | (-) 14503 | 0.004873 |
|
||
| 6 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.004132 |
|
||
| 5 1 2 5 | 5 10 1 1 | 26 66 | (-) 13830 | 0.004795 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | (-) 14446 | 0.004634 |
|
||
| 2 1 5 5 | 6 5 1 2 | 44 74 | (-) 14392 | -0.003856 |
|
||
| 2 1 5 5 | 6 6 1 2 | 44 75 | (-) 14460 | -0.004447 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.004219 |
|
||
| 2 1 5 5 | 6 6 2 2 | 51 75 | (+) 14467 | 0.005085 |
|
||
| 2 1 5 5 | 6 6 2 2 | 51 75 | (-) 14467 | -0.006774 |
|
||
| 2 1 5 5 | 1 8 2 2 | 46 77 | (-) 14598 | 0.004212 |
|
||
| 2 1 5 5 | 3 12 2 2 | 48 81 | (-) 14872 | 0.003725 |
|
||
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.003760 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | -0.013682 |
|
||
| 1 1 6 5 | 7 5 1 2 | 59 74 | (-) 14407 | 0.004913 |
|
||
| 1 1 6 5 | 8 10 1 2 | 60 79 | (-) 14748 | -0.004175 |
|
||
| 1 1 6 5 | 10 12 1 2 | 62 81 | (-) 14886 | -0.005142 |
|
||
| 4 1 7 5 | 2 10 1 2 | 67 79 | (+) 14755 | 0.004252 |
|
||
| 4 1 7 5 | 2 10 1 2 | 67 79 | (-) 14755 | -0.004371 |
|
||
| 6 3 1 7 | 7 4 2 1 | 14 93 | (-) 15654 | 0.004212 |
|
||
| 6 3 3 5 | 4 2 1 2 | 20 47 | (-) 17910 | -0.005158 |
|
||
| 6 3 3 5 | 5 2 1 2 | 21 47 | (-) 17911 | 0.004335 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.003654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.0302 %
|
||
|
||
||T1||/||T2|| : 8.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.882854 |
|
||
| 2 1 | 1 3 | 15 | | -0.350994 |
|
||
| 5 6 | 3 1 | 54 | | 0.201288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.026569 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.036970 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.025130 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.028351 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.023286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6299209012 17.1410196641
|
||
2 1.0334523579 28.1216691744
|
||
3 1.2550905564 34.1527513495
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.122161962385036
|
||
@@ 3 2 -197.718630505637151
|
||
@@ 3 3 -197.496992307134093
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1410 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9758 %
|
||
|
||
Double Excitation Contribution : 3.0242 %
|
||
|
||
||T1||/||T2|| : 5.6627
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.974227 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.038089 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.050932 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.049427 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.062461 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.035426 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.196953
|
||
|
||
Printed all double excitations greater than 0.034781
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.1217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3706 %
|
||
|
||
Double Excitation Contribution : 2.6294 %
|
||
|
||
||T1||/||T2|| : 6.0854
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.940807 |
|
||
| 5 7 | 3 1 | 57 | | -0.237050 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.041005 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | 11814 | 0.032512 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9716
|
||
|
||
Printed all single excitations greater than 0.197353
|
||
|
||
Printed all double excitations greater than 0.032431
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1528 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.2509 %
|
||
|
||
Double Excitation Contribution : 4.7491 %
|
||
|
||
||T1||/||T2|| : 4.4785
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.950157 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.051427 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.044880 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.058444 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.061912 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.049159 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.050179 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.072346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9617
|
||
|
||
Printed all single excitations greater than 0.195193
|
||
|
||
Printed all double excitations greater than 0.043585
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.5970155060 16.2456183122
|
||
2 0.9764175451 26.5696729686
|
||
3 1.2149969601 33.0617490940
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.155067357603741
|
||
@@ 3 2 -197.775665318489359
|
||
@@ 3 3 -197.537085903515930
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.2456 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0848 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2468 % / 0.6684 %
|
||
|
||
||T1||/||T2|| : 10.4049
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.971509 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.023948 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.030469 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.020619 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9725
|
||
|
||
|
||
Printed all single excitations greater than 0.199083
|
||
|
||
|
||
Printed all double excitations greater than 0.019134
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5697 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1655 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1983 % / 0.6362 %
|
||
|
||
||T1||/||T2|| : 10.9008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.935368 |
|
||
| 5 7 | 3 1 | 57 | | -0.245340 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 2 1 | 3 5 1 3 | 24 31 | (+) 2064 | 0.004613 |
|
||
| 4 1 2 1 | 3 5 1 3 | 24 31 | (-) 2064 | 0.007097 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (+) 2539 | -0.004613 |
|
||
| 4 1 2 1 | 2 12 1 3 | 23 38 | (-) 2539 | -0.007097 |
|
||
| 1 1 3 1 | 13 9 1 3 | 37 35 | (+) 2349 | 0.007550 |
|
||
| 5 1 7 1 | 12 9 1 2 | 66 22 | (-) 1494 | 0.007439 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (+) 2369 | 0.004899 |
|
||
| 3 5 1 5 | 4 6 3 2 | 18 73 | (+) 4914 | 0.003781 |
|
||
| 3 5 1 5 | 4 6 3 2 | 18 73 | (-) 4914 | 0.007245 |
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | (+) 5170 | 0.008354 |
|
||
| 3 5 1 5 | 2 10 1 2 | 2 77 | (-) 5170 | -0.011426 |
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | (+) 5177 | 0.007288 |
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | (-) 5177 | -0.012308 |
|
||
| 3 5 1 5 | 2 11 3 2 | 16 78 | (+) 5252 | -0.004896 |
|
||
| 3 5 1 5 | 3 11 3 2 | 17 78 | (+) 5253 | -0.003819 |
|
||
| 3 5 1 5 | 5 11 3 2 | 19 78 | (+) 5255 | -0.004751 |
|
||
| 3 5 1 5 | 7 11 3 2 | 21 78 | (+) 5257 | -0.005144 |
|
||
| 3 5 1 5 | 3 12 2 2 | 10 79 | (-) 5314 | 0.009011 |
|
||
| 3 5 1 5 | 3 13 3 2 | 17 80 | (-) 5389 | 0.004072 |
|
||
| 3 5 1 5 | 4 13 3 2 | 18 80 | (-) 5390 | -0.004370 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | -0.009492 |
|
||
| 1 5 3 5 | 7 10 1 2 | 31 77 | (-) 5199 | -0.009531 |
|
||
| 1 5 3 5 | 8 10 1 2 | 32 77 | (-) 5200 | 0.008203 |
|
||
| 1 5 3 5 | 12 11 1 2 | 36 78 | (+) 5272 | 0.008120 |
|
||
| 1 5 3 5 | 13 11 1 2 | 37 78 | (+) 5273 | -0.010118 |
|
||
| 1 5 3 5 | 6 13 1 2 | 30 80 | (-) 5402 | 0.009464 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.017464 |
|
||
| 7 5 5 5 | 1 10 2 2 | 45 77 | (-) 5213 | -0.004012 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | -0.012703 |
|
||
| 7 5 5 5 | 1 11 1 2 | 38 78 | (+) 5274 | 0.004283 |
|
||
| 7 5 5 5 | 7 12 1 2 | 44 79 | (-) 5348 | 0.004802 |
|
||
| 7 5 5 5 | 7 14 1 2 | 44 81 | (+) 5484 | -0.003781 |
|
||
| 7 5 5 5 | 7 14 1 2 | 44 81 | (-) 5484 | -0.007245 |
|
||
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | -0.004299 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | (+) 5158 | 0.005387 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | (-) 5158 | -0.009538 |
|
||
| 5 5 7 5 | 2 12 1 2 | 56 79 | (+) 5360 | -0.005356 |
|
||
| 5 5 7 5 | 2 12 1 2 | 56 79 | (-) 5360 | 0.008175 |
|
||
| 5 5 7 5 | 9 12 1 2 | 63 79 | (+) 5367 | -0.007781 |
|
||
| 5 5 7 5 | 9 12 1 2 | 63 79 | (-) 5367 | 0.007406 |
|
||
| 3 6 1 6 | 2 2 1 1 | 2 83 | (+) 5578 | -0.005002 |
|
||
| 3 6 1 6 | 2 2 1 1 | 2 83 | (-) 5578 | 0.003754 |
|
||
| 3 6 1 6 | 2 2 3 1 | 16 83 | (-) 5592 | 0.006275 |
|
||
| 4 6 2 6 | 2 2 1 1 | 23 83 | (-) 5599 | 0.004637 |
|
||
| 1 6 3 6 | 6 1 1 1 | 30 82 | (-) 5538 | 0.005431 |
|
||
| 1 6 3 6 | 9 1 1 1 | 33 82 | (-) 5541 | -0.003865 |
|
||
| 7 6 5 6 | 5 1 1 1 | 42 82 | (+) 5550 | -0.004618 |
|
||
| 7 6 5 6 | 5 1 1 1 | 42 82 | (-) 5550 | 0.005324 |
|
||
| 7 6 5 6 | 5 1 2 1 | 49 82 | (+) 5557 | -0.005102 |
|
||
| 7 6 5 6 | 5 1 2 1 | 49 82 | (-) 5557 | 0.005160 |
|
||
| 4 1 1 2 | 2 8 2 1 | 5 29 | (+) 7669 | -0.008556 |
|
||
| 2 1 3 2 | 7 6 1 1 | 23 27 | (+) 7601 | 0.006872 |
|
||
| 7 1 6 2 | 1 9 1 1 | 30 30 | (+) 7737 | 0.003963 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | -0.012095 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (-) 8960 | -0.004956 |
|
||
| 4 5 1 6 | 1 8 3 1 | 7 59 | (-) 8961 | -0.007139 |
|
||
| 4 5 1 6 | 2 8 3 1 | 8 59 | (+) 8962 | 0.005526 |
|
||
| 4 5 1 6 | 2 8 3 1 | 8 59 | (-) 8962 | 0.006441 |
|
||
| 3 5 2 6 | 1 8 1 1 | 10 59 | (+) 8964 | 0.005492 |
|
||
| 7 5 1 1 | 2 9 1 3 | 2 37 | (-) 11834 | 0.011211 |
|
||
| 7 5 1 1 | 3 10 2 3 | 10 38 | (-) 11910 | 0.004810 |
|
||
| 7 5 1 1 | 2 11 1 3 | 2 39 | (-) 11970 | -0.007981 |
|
||
| 8 5 2 1 | 1 9 1 3 | 22 37 | (-) 11854 | 0.010233 |
|
||
| 5 5 3 1 | 11 8 1 3 | 35 36 | (+) 11799 | -0.003812 |
|
||
| 5 5 3 1 | 11 8 1 3 | 35 36 | (-) 11799 | 0.007214 |
|
||
| 5 5 3 1 | 12 8 1 3 | 36 36 | (-) 11800 | 0.004796 |
|
||
| 5 5 3 1 | 13 8 1 3 | 37 36 | (-) 11801 | -0.007716 |
|
||
| 5 5 3 1 | 2 9 1 3 | 26 37 | (-) 11858 | -0.004183 |
|
||
| 5 5 3 1 | 11 9 1 3 | 35 37 | (-) 11867 | 0.010651 |
|
||
| 5 5 3 1 | 12 9 1 3 | 36 37 | (-) 11868 | -0.008812 |
|
||
| 5 5 3 1 | 13 9 1 3 | 37 37 | (-) 11869 | 0.004490 |
|
||
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.004538 |
|
||
| 3 5 5 1 | 5 8 2 3 | 50 36 | (-) 11814 | -0.014210 |
|
||
| 3 5 5 1 | 6 8 2 3 | 51 36 | (-) 11815 | 0.005455 |
|
||
| 3 5 5 1 | 4 9 1 3 | 42 37 | (-) 11874 | 0.017462 |
|
||
| 3 5 5 1 | 5 9 1 3 | 43 37 | (-) 11875 | -0.010589 |
|
||
| 3 5 5 1 | 6 9 1 3 | 44 37 | (-) 11876 | 0.006639 |
|
||
| 3 5 5 1 | 5 10 2 3 | 50 38 | (-) 11950 | -0.003753 |
|
||
| 4 5 6 1 | 1 8 1 3 | 53 36 | (-) 11817 | 0.005019 |
|
||
| 1 5 7 1 | 8 8 1 3 | 63 36 | (-) 11827 | 0.009065 |
|
||
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.003760 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | -0.013682 |
|
||
| 7 1 1 5 | 7 10 1 2 | 7 79 | (-) 14695 | 0.004913 |
|
||
| 5 1 3 5 | 2 10 1 1 | 26 66 | (-) 13830 | 0.004795 |
|
||
| 5 1 3 5 | 9 11 1 2 | 33 80 | (-) 14789 | -0.004377 |
|
||
| 5 1 3 5 | 10 11 1 2 | 34 80 | (-) 14790 | -0.011166 |
|
||
| 5 1 3 5 | 11 11 1 2 | 35 80 | (-) 14791 | 0.004873 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | (-) 14734 | 0.004634 |
|
||
| 1 1 7 5 | 3 5 1 2 | 58 74 | (-) 14406 | 0.004212 |
|
||
| 1 1 7 5 | 5 9 1 2 | 60 78 | (-) 14680 | -0.003856 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.004219 |
|
||
| 1 1 7 5 | 5 10 1 2 | 60 79 | (-) 14748 | -0.006774 |
|
||
| 1 1 7 5 | 12 10 1 2 | 67 79 | (-) 14755 | -0.004447 |
|
||
| 1 1 7 5 | 7 12 1 2 | 62 81 | (-) 14886 | -0.004212 |
|
||
| 7 2 1 6 | 1 2 2 1 | 8 84 | (-) 15036 | -0.004371 |
|
||
| 7 2 1 6 | 1 2 3 1 | 15 84 | (-) 15043 | -0.004175 |
|
||
| 7 2 1 6 | 3 4 2 1 | 10 86 | (-) 15174 | -0.005142 |
|
||
| 8 2 2 6 | 1 1 1 1 | 22 83 | (-) 14982 | -0.004132 |
|
||
| 1 2 7 6 | 9 3 1 1 | 64 85 | (-) 15160 | 0.003725 |
|
||
| 3 5 6 2 | 7 5 1 1 | 36 26 | (+) 17023 | 0.006728 |
|
||
| 6 1 3 6 | 4 6 1 1 | 20 58 | (-) 18383 | -0.005158 |
|
||
| 6 1 3 6 | 5 6 1 1 | 21 58 | (-) 18384 | 0.004335 |
|
||
| 3 1 6 6 | 3 8 1 1 | 32 60 | (+) 18481 | -0.005085 |
|
||
| 3 1 6 6 | 6 8 1 1 | 35 60 | (+) 18484 | -0.004252 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
|
||
Printed all single excitations greater than 0.199164
|
||
|
||
|
||
Printed all double excitations greater than 0.003654
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0617 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.6444 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3255 % / 1.0302 %
|
||
|
||
||T1||/||T2|| : 8.5303
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.882854 |
|
||
| 3 1 | 1 3 | 15 | | -0.350994 |
|
||
| 5 7 | 3 1 | 57 | | 0.201288 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.026569 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.028351 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.025130 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.036970 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9730
|
||
|
||
|
||
Printed all single excitations greater than 0.198640
|
||
|
||
|
||
Printed all double excitations greater than 0.023286
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9856794262 26.8217015735
|
||
2 0.9890860101 26.9143994374
|
||
3 1.3350851320 36.3295144802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.766403437396832
|
||
@@ 4 2 -197.762996853477034
|
||
@@ 4 3 -197.416997731560770
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8217 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3352 %
|
||
|
||
Double Excitation Contribution : 2.6648 %
|
||
|
||
||T1||/||T2|| : 6.0437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.691839 |
|
||
| 7 6 | 1 1 | 30 | | -0.691839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.039317 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.039317 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.039317 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.039317 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
Printed all single excitations greater than 0.197317
|
||
|
||
Printed all double excitations greater than 0.032649
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9144 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0366 %
|
||
|
||
Double Excitation Contribution : 2.9634 %
|
||
|
||
||T1||/||T2|| : 5.7224
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.691996 |
|
||
| 7 6 | 1 1 | 30 | | 0.691996 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.041663 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.047242 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.041663 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.047242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
Printed all single excitations greater than 0.197014
|
||
|
||
Printed all double excitations greater than 0.034429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.3295 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.8990 %
|
||
|
||
Double Excitation Contribution : 5.1010 %
|
||
|
||
||T1||/||T2|| : 4.3132
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.685061 |
|
||
| 3 2 | 1 1 | 10 | | 0.685061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.064347 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.052009 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.052009 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.064346 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9759
|
||
|
||
Printed all single excitations greater than 0.194832
|
||
|
||
Printed all double excitations greater than 0.045171
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9624746668 26.1902679510
|
||
2 0.9859331388 26.8286054456
|
||
3 1.3237780633 36.0218334905
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.789608196758621
|
||
@@ 4 2 -197.766149724759117
|
||
@@ 4 3 -197.428304800223344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.1903 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2202 %
|
||
|
||
Double Excitation Contribution (+/-): 0.1921 % / 0.5876 %
|
||
|
||
||T1||/||T2|| : 11.2803
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.694626 |
|
||
| 7 6 | 1 1 | 30 | | 0.694626 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.018419 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.018419 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9827
|
||
|
||
|
||
Printed all single excitations greater than 0.199219
|
||
|
||
|
||
Printed all double excitations greater than 0.017661
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8286 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1053 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2027 % / 0.6920 %
|
||
|
||
||T1||/||T2|| : 10.5246
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.698239 |
|
||
| 7 6 | 1 1 | 30 | | -0.698239 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.022435 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.022435 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9880
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018918
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0218 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.5695 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3388 % / 1.0918 %
|
||
|
||
||T1||/||T2|| : 8.3008
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.693728 |
|
||
| 3 2 | 1 1 | 10 | | 0.693405 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.026635 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.026652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9816
|
||
|
||
|
||
Printed all single excitations greater than 0.198564
|
||
|
||
|
||
Printed all double excitations greater than 0.023921
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7648116111 20.8115825968
|
||
2 0.8114001653 22.0793216468
|
||
3 1.1273596867 30.6770175788
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.987271252512869
|
||
@@ 5 2 -197.940682698244046
|
||
@@ 5 3 -197.624723176826762
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2065 %
|
||
|
||
Double Excitation Contribution : 2.7935 %
|
||
|
||
||T1||/||T2|| : 5.8989
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.695745 |
|
||
| 3 7 | 1 1 | 90 | | -0.695745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.050282 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.045318 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.050282 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.045318 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9886
|
||
|
||
Printed all single excitations greater than 0.197187
|
||
|
||
Printed all double excitations greater than 0.033427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.0793 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9834 %
|
||
|
||
Double Excitation Contribution : 3.0166 %
|
||
|
||
||T1||/||T2|| : 5.6701
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.692358 |
|
||
| 3 7 | 1 1 | 90 | | 0.692358 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.049786 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.035233 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.043275 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.035233 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.049786 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.043275 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196960
|
||
|
||
Printed all double excitations greater than 0.034737
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.6770 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6602 %
|
||
|
||
Double Excitation Contribution : 3.3398 %
|
||
|
||
||T1||/||T2|| : 5.3798
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.966048 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.060075 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.045464 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.045464 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.048888 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.050830 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9726
|
||
|
||
Printed all single excitations greater than 0.196632
|
||
|
||
Printed all double excitations greater than 0.036550
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7156469230 19.4737433811
|
||
2 0.7466688995 20.3178943008
|
||
3 1.0906578406 29.6783095414
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.036435940547250
|
||
@@ 5 2 -198.005413964114467
|
||
@@ 5 3 -197.661425022998401
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.4737 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2775 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2361 % / 0.4864 %
|
||
|
||
||T1||/||T2|| : 11.7220
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696530 |
|
||
| 3 7 | 1 1 | 90 | | 0.696530 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.019520 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.019520 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
|
||
Printed all single excitations greater than 0.199276
|
||
|
||
|
||
Printed all double excitations greater than 0.017000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1776 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2078 % / 0.6145 %
|
||
|
||
||T1||/||T2|| : 10.9819
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.701634 |
|
||
| 3 7 | 1 1 | 90 | | 0.701634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.018325 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.020007 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.018325 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.020007 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9930
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6783 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0267 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2882 % / 0.6851 %
|
||
|
||
||T1||/||T2|| : 10.0869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.965440 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.023840 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.020006 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.022778 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.020006 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.022778 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9667
|
||
|
||
|
||
Printed all single excitations greater than 0.199024
|
||
|
||
|
||
Printed all double excitations greater than 0.019731
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6761044438 18.3977377861
|
||
2 0.8413543977 22.8944177733
|
||
3 1.2024413840 32.7200944890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.075978419779005
|
||
@@ 6 2 -197.910728465845665
|
||
@@ 6 3 -197.549641479608084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0269 %
|
||
|
||
Double Excitation Contribution : 2.9731 %
|
||
|
||
||T1||/||T2|| : 5.7127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.974796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.040846 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.041651 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.034873 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.062758 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.045228 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7899 %
|
||
|
||
Double Excitation Contribution : 3.2101 %
|
||
|
||
||T1||/||T2|| : 5.4910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.969222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.036508 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.067871 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.036984 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.051140 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.040709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9405 %
|
||
|
||
Double Excitation Contribution : 5.0595 %
|
||
|
||
||T1||/||T2|| : 4.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.953933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.062571 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.053773 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.083824 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.050846 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.061659 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.048555 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194875
|
||
|
||
Printed all double excitations greater than 0.044987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6573838360 17.8883241341
|
||
2 0.8314049678 22.6236800124
|
||
3 1.1762188496 32.0065430307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.094699027597500
|
||
@@ 6 2 -197.920677895790618
|
||
@@ 6 3 -197.575864014000587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.6397 %
|
||
|
||
||T1||/||T2|| : 10.6223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.988459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.022114 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.027651 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.023374 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 0.7133 %
|
||
|
||
||T1||/||T2|| : 10.2218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.983902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.030713 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.020387 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.026322 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.021051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3855 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.8900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.950325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | -0.026068 |
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.032665 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.027464 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.040353 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.029662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6761044438 18.3977377861
|
||
2 0.8413543977 22.8944177733
|
||
3 1.2024413840 32.7200944890
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.075978419779005
|
||
@@ 7 2 -197.910728465845665
|
||
@@ 7 3 -197.549641479608084
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0269 %
|
||
|
||
Double Excitation Contribution : 2.9731 %
|
||
|
||
||T1||/||T2|| : 5.7127
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.974796 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.040846 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.045228 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.062758 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.034873 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.041651 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9802
|
||
|
||
Printed all single excitations greater than 0.197005
|
||
|
||
Printed all double excitations greater than 0.034485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.8944 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7899 %
|
||
|
||
Double Excitation Contribution : 3.2101 %
|
||
|
||
||T1||/||T2|| : 5.4910
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.969222 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.036508 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.051140 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.067871 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.036984 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.040709 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9752
|
||
|
||
Printed all single excitations greater than 0.196764
|
||
|
||
Printed all double excitations greater than 0.035834
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.7201 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 94.9405 %
|
||
|
||
Double Excitation Contribution : 5.0595 %
|
||
|
||
||T1||/||T2|| : 4.3318
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.953933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.062571 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.053773 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.083824 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.050846 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.048555 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.061659 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9657
|
||
|
||
Printed all single excitations greater than 0.194875
|
||
|
||
Printed all double excitations greater than 0.044987
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6573838360 17.8883241341
|
||
2 0.8314049678 22.6236800124
|
||
3 1.1762188496 32.0065430307
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.094699027597500
|
||
@@ 7 2 -197.920677895790618
|
||
@@ 7 3 -197.575864014000587
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.8883 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1215 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2388 % / 0.6397 %
|
||
|
||
||T1||/||T2|| : 10.6223
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.988459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.023374 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.027651 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.022114 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9894
|
||
|
||
|
||
Printed all single excitations greater than 0.199120
|
||
|
||
|
||
Printed all double excitations greater than 0.018745
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6237 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0520 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2347 % / 0.7133 %
|
||
|
||
||T1||/||T2|| : 10.2218
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.983902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.020387 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.026322 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.030713 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.021051 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
|
||
Printed all single excitations greater than 0.199050
|
||
|
||
|
||
Printed all double excitations greater than 0.019473
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.0065 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4190 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3855 % / 1.1955 %
|
||
|
||
||T1||/||T2|| : 7.8900
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.950325 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | -0.026068 |
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.032665 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.027464 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.040353 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.029662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025147
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7648116250 20.8115829757
|
||
2 0.7674898195 20.8844603545
|
||
3 1.5605514145 42.4647641183
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.987271238586459
|
||
@@ 8 2 -197.984593044114831
|
||
@@ 8 3 -197.191531449111864
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8116 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.2065 %
|
||
|
||
Double Excitation Contribution : 2.7935 %
|
||
|
||
||T1||/||T2|| : 5.8990
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.695745 |
|
||
| 3 6 | 1 1 | 30 | | 0.695745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.034313 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.041408 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.034313 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.041408 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.197187
|
||
|
||
Printed all double excitations greater than 0.033427
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8845 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.3366 %
|
||
|
||
Double Excitation Contribution : 2.6634 %
|
||
|
||
||T1||/||T2|| : 6.0454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.696023 |
|
||
| 3 6 | 1 1 | 30 | | 0.696023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.032950 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.040884 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.032950 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.040884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
Printed all single excitations greater than 0.197319
|
||
|
||
Printed all double excitations greater than 0.032640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.4648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.0128 %
|
||
|
||
Double Excitation Contribution : 4.9872 %
|
||
|
||
||T1||/||T2|| : 4.3648
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.687889 |
|
||
| 7 2 | 1 1 | 10 | | 0.687884 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 4 2 1 1 | 4 38 | 3556 | -0.059648 |
|
||
| 5 6 1 7 | 10 5 2 1 | 24 41 | 3864 | -0.059648 |
|
||
| 6 1 3 1 | 2 12 1 3 | 18 38 | 14985 | -0.046218 |
|
||
| 3 1 6 1 | 5 9 1 2 | 34 22 | 14313 | -0.046217 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.194949
|
||
|
||
Printed all double excitations greater than 0.044664
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC2 RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CCSD right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7466690472 20.3178983206
|
||
2 0.7690590569 20.9271614764
|
||
3 1.5476463004 42.1135981006
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.005413816388909
|
||
@@ 8 2 -197.983023806710293
|
||
@@ 8 3 -197.204436563199522
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3179 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1777 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2079 % / 0.6145 %
|
||
|
||
||T1||/||T2|| : 10.9820
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.701634 |
|
||
| 3 6 | 1 1 | 30 | | 0.701634 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019693 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.019693 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.199176
|
||
|
||
|
||
Printed all double excitations greater than 0.018137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9272 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1054 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2271 % / 0.6675 %
|
||
|
||
||T1||/||T2|| : 10.5252
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.702323 |
|
||
| 3 6 | 1 1 | 30 | | 0.702323 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.019928 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.019928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9936
|
||
|
||
|
||
Printed all single excitations greater than 0.199103
|
||
|
||
|
||
Printed all double excitations greater than 0.018917
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 42.1136 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4635 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3370 % / 1.1996 %
|
||
|
||
||T1||/||T2|| : 8.0051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 3 | 1 1 | 17 | | 0.699461 |
|
||
| 7 2 | 1 1 | 10 | | 0.699461 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 7 | 4 2 1 1 | 4 38 | (-) 3556 | -0.030738 |
|
||
| 5 6 1 7 | 10 5 2 1 | 24 41 | (-) 3864 | -0.030738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9901
|
||
|
||
|
||
Printed all single excitations greater than 0.198458
|
||
|
||
|
||
Printed all double excitations greater than 0.024791
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 95
|
||
Number of t2 amplitudes : 20492
|
||
Total number of amplitudes in ccsd : 20587
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -198.7520828635716441
|
||
Iter. 1: Coupled cluster CC3 energy : -198.7624773887131937
|
||
Iter. 2: Coupled cluster CC3 energy : -198.7622919320261872
|
||
Iter. 3: Coupled cluster CC3 energy : -198.7624040293171674
|
||
Iter. 4: Coupled cluster CC3 energy : -198.7624225629222678
|
||
Iter. 5: Coupled cluster CC3 energy : -198.7624196397916876
|
||
Iter. 6: Coupled cluster CC3 energy : -198.7624197307870020
|
||
Iter. 7: Coupled cluster CC3 energy : -198.7624197797131558
|
||
Iter. 8: Coupled cluster CC3 energy : -198.7624197641500530
|
||
Iter. 9: Coupled cluster CC3 energy : -198.7624197632839014
|
||
|
||
CC3 energy converged to within 0.10D-07 is -198.762419763284
|
||
Final 2-norm of the CC vector function: 5.78832599D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
|
||
Total RSTAR energy: -198.7520828636
|
||
|
||
Total CC3 energy: -198.7624197633
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating singlet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
E-intermediates calculated
|
||
Fock-intermediate calculated
|
||
Gamma-intermediate calculated
|
||
BF-intermediate calculated
|
||
C-intermediate calculated
|
||
D-intermediate calculated
|
||
|
||
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! Calculating triplet intermediates for CCLR !
|
||
+--------------------------------------------+
|
||
|
||
|
||
|
||
Triplet D and CD intermediate calculated
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
|
||
* *
|
||
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
|
||
+--------------------------+
|
||
! CC3 Excitation Energies !
|
||
+--------------------------+
|
||
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20587
|
||
Converging for 3 roots.
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.230431
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9908432523 26.9622164289
|
||
2 1.0899484121 29.6590050100
|
||
3 1.2305881359 33.4860065707
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.771576511030844
|
||
@@ 1 2 -197.672471351210021
|
||
@@ 1 3 -197.531831627363772
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0180 %
|
||
|
||
Double Excitation Contribution : 2.9820 %
|
||
|
||
||T1||/||T2|| : 5.7039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.691835 |
|
||
| 7 7 | 1 1 | 89 | | 0.691835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0794 %
|
||
|
||
Double Excitation Contribution : 3.9206 %
|
||
|
||
||T1||/||T2|| : 4.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.208233 |
|
||
| 6 6 | 1 1 | 82 | | 0.651253 |
|
||
| 7 7 | 1 1 | 89 | | 0.651253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9581 %
|
||
|
||
Double Excitation Contribution : 4.0419 %
|
||
|
||
||T1||/||T2|| : 4.8725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.938284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.230588
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990844 26.962224
|
||
2 1.089949 29.659015
|
||
3 1.230588 33.486015
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.531831332090036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9622 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0180 %
|
||
|
||
Double Excitation Contribution : 2.9820 %
|
||
|
||
||T1||/||T2|| : 5.7039
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.691835 |
|
||
| 7 7 | 1 1 | 89 | | 0.691835 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037239 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037239 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050868 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050868 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.196995
|
||
|
||
Printed all double excitations greater than 0.034537
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6590 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0794 %
|
||
|
||
Double Excitation Contribution : 3.9206 %
|
||
|
||
||T1||/||T2|| : 4.9504
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.208233 |
|
||
| 6 6 | 1 1 | 82 | | 0.651253 |
|
||
| 7 7 | 1 1 | 89 | | 0.651253 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049558 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.072338 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049558 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9496
|
||
|
||
Printed all single excitations greater than 0.196040
|
||
|
||
Printed all double excitations greater than 0.039601
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.4860 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9581 %
|
||
|
||
Double Excitation Contribution : 4.0419 %
|
||
|
||
||T1||/||T2|| : 4.8725
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.938284 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 3 3 | 27 27 | 378 | -0.043996 |
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | 3348 | -0.053096 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | 3943 | -0.053096 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | 12643 | 0.052242 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9438
|
||
|
||
Printed all single excitations greater than 0.195916
|
||
|
||
Printed all double excitations greater than 0.040209
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.089949
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990703 26.958401
|
||
2 1.089753 29.653701
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.089753
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990703 26.958393
|
||
2 1.089753 29.653689
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.672666722388328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9584 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0346 %
|
||
|
||
Double Excitation Contribution : 2.9654 %
|
||
|
||
||T1||/||T2|| : 5.7203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.691898 |
|
||
| 7 7 | 1 1 | 89 | | 0.691898 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037130 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037130 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050622 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050622 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197012
|
||
|
||
Printed all double excitations greater than 0.034441
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.6537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1111 %
|
||
|
||
Double Excitation Contribution : 3.8889 %
|
||
|
||
||T1||/||T2|| : 4.9713
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | -0.208096 |
|
||
| 6 6 | 1 1 | 82 | | 0.651434 |
|
||
| 7 7 | 1 1 | 89 | | 0.651434 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | -0.049264 |
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | 3998 | -0.071804 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.049264 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9498
|
||
|
||
Printed all single excitations greater than 0.196073
|
||
|
||
Printed all double excitations greater than 0.039441
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990703
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.990612 26.955932
|
||
|
||
Converged root to diff. 0.000090 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.771807468792161
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0455 %
|
||
|
||
Double Excitation Contribution : 2.9545 %
|
||
|
||
||T1||/||T2|| : 5.7312
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | -0.691939 |
|
||
| 7 7 | 1 1 | 89 | | 0.691939 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 2 6 2 | 1 1 1 1 | 82 40 | 3361 | 0.037055 |
|
||
| 7 3 7 3 | 1 1 1 1 | 89 47 | 3963 | -0.037055 |
|
||
| 6 6 6 6 | 1 1 1 1 | 82 82 | 3403 | 0.050457 |
|
||
| 7 7 7 7 | 1 1 1 1 | 89 89 | 4005 | -0.050457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9825
|
||
|
||
Printed all single excitations greater than 0.197023
|
||
|
||
Printed all double excitations greater than 0.034377
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 41079
|
||
Converging for 3 roots.
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.164622
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9262217366 25.2037755383
|
||
2 0.9648575930 26.2551106722
|
||
3 1.1659353124 31.7267137509
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -197.836198026683206
|
||
@@ 1 2 -197.797562170239900
|
||
@@ 1 3 -197.596484450839114
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2038 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 0.3792 %
|
||
|
||
||T1||/||T2|| : 11.6122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.673729 |
|
||
| 7 7 | 1 1 | 89 | | 0.673729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2551 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.7017 %
|
||
|
||
||T1||/||T2|| : 10.3261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.693989 |
|
||
| 7 7 | 1 1 | 89 | | -0.693989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7267 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 0.8630 %
|
||
|
||
||T1||/||T2|| : 9.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.951745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021786
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.165935
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.926224 25.203851
|
||
2 0.964860 26.255189
|
||
3 1.165939 31.726804
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -197.596481147759505
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.2039 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2639 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3570 % / 0.3792 %
|
||
|
||
||T1||/||T2|| : 11.6122
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.673729 |
|
||
| 7 7 | 1 1 | 89 | | 0.673729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030958 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199263
|
||
|
||
|
||
Printed all double excitations greater than 0.017160
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2552 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0709 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2274 % / 0.7017 %
|
||
|
||
||T1||/||T2|| : 10.3261
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.693989 |
|
||
| 7 7 | 1 1 | 89 | | -0.693989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038750 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9822
|
||
|
||
|
||
Printed all single excitations greater than 0.199069
|
||
|
||
|
||
Printed all double excitations greater than 0.019278
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.7268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8134 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3236 % / 0.8630 %
|
||
|
||
||T1||/||T2|| : 9.1254
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 3 | 27 | | 0.951745 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 1 6 1 | 1 1 1 3 | 82 27 | (-) 3348 | -0.026746 |
|
||
| 7 1 7 1 | 1 1 1 3 | 89 27 | (-) 3943 | -0.026746 |
|
||
| 1 5 5 1 | 1 2 2 3 | 70 30 | (-) 12643 | -0.031144 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9530
|
||
|
||
|
||
Printed all single excitations greater than 0.198810
|
||
|
||
|
||
Printed all double excitations greater than 0.021786
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964860
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925968 25.196877
|
||
2 0.964633 26.249001
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964633
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925968 25.196866
|
||
2 0.964633 26.248989
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -197.797787132814818
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1969 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2693 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3535 % / 0.3772 %
|
||
|
||
||T1||/||T2|| : 11.6554
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.673757 |
|
||
| 7 7 | 1 1 | 89 | | 0.673757 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030706 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199268
|
||
|
||
|
||
Printed all double excitations greater than 0.017097
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2490 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0779 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 0.6962 %
|
||
|
||
||T1||/||T2|| : 10.3660
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.694023 |
|
||
| 7 7 | 1 1 | 89 | | -0.694023 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (-) 3998 | -0.038457 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9823
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019205
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.925968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.925928 25.195786
|
||
|
||
Converged root to diff. 0.000040 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -197.836491627381605
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 25.1958 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.2702 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3530 % / 0.3768 %
|
||
|
||
||T1||/||T2|| : 11.6631
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 6 | 1 1 | 82 | | 0.673761 |
|
||
| 7 7 | 1 1 | 89 | | 0.673761 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 7 6 | 1 1 1 1 | 89 82 | (+) 3998 | -0.030665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9533
|
||
|
||
|
||
Printed all single excitations greater than 0.199269
|
||
|
||
|
||
Printed all double excitations greater than 0.017085
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.255091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6328375198 17.2203848924
|
||
2 1.0325260578 28.0964632646
|
||
3 1.2540498748 34.1244329606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.129582243533179
|
||
@@ 2 2 -197.729893705520709
|
||
@@ 2 3 -197.508369888522083
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1927 %
|
||
|
||
Double Excitation Contribution : 3.8073 %
|
||
|
||
||T1||/||T2|| : 5.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.969970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061546 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8447 %
|
||
|
||
Double Excitation Contribution : 3.1553 %
|
||
|
||
||T1||/||T2|| : 5.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.937831 |
|
||
| 5 6 | 3 1 | 54 | | -0.237579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052761 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196819
|
||
|
||
Printed all double excitations greater than 0.035527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3352 %
|
||
|
||
Double Excitation Contribution : 6.6648 %
|
||
|
||
||T1||/||T2|| : 3.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.942219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051632
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.254050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632835 17.220311
|
||
2 1.032526 28.096471
|
||
3 1.254049 34.124403
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.508371002098187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1927 %
|
||
|
||
Double Excitation Contribution : 3.8073 %
|
||
|
||
||T1||/||T2|| : 5.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.969970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.058141 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.074874 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041405 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.061547 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043936 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8447 %
|
||
|
||
Double Excitation Contribution : 3.1553 %
|
||
|
||
||T1||/||T2|| : 5.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.937832 |
|
||
| 5 6 | 3 1 | 54 | | -0.237579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.052760 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.039670 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196819
|
||
|
||
Printed all double excitations greater than 0.035527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3352 %
|
||
|
||
Double Excitation Contribution : 6.6648 %
|
||
|
||
||T1||/||T2|| : 3.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.942219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | 2077 | 0.068987 |
|
||
| 6 1 5 1 | 7 5 1 3 | 44 31 | 2084 | 0.055031 |
|
||
| 5 1 6 1 | 12 4 1 3 | 63 30 | 2035 | 0.056074 |
|
||
| 5 1 2 5 | 9 6 1 2 | 30 75 | 14446 | 0.058063 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | 14459 | 0.103367 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | 14466 | 0.082561 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | 14406 | -0.070069 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051632
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.032526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632427 17.209223
|
||
2 1.032649 28.099804
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.032649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632428 17.209231
|
||
2 1.032649 28.099803
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.729770976225694
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2448 %
|
||
|
||
Double Excitation Contribution : 3.7552 %
|
||
|
||
||T1||/||T2|| : 5.0626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.970275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057709 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.073978 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.041020 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.060640 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.043541 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196209
|
||
|
||
Printed all double excitations greater than 0.038757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8748 %
|
||
|
||
Double Excitation Contribution : 3.1252 %
|
||
|
||
||T1||/||T2|| : 5.5675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.938066 |
|
||
| 5 6 | 3 1 | 54 | | -0.237452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | 0.051897 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | 0.038895 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196850
|
||
|
||
Printed all double excitations greater than 0.035357
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.632428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631854 17.193612
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631853 17.193585
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.130567123232936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3218 %
|
||
|
||
Double Excitation Contribution : 3.6782 %
|
||
|
||
||T1||/||T2|| : 5.1174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.970728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.057057 |
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.072660 |
|
||
| 6 5 5 5 | 1 5 2 2 | 45 72 | 4873 | -0.040439 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | 4934 | -0.059313 |
|
||
| 5 5 6 5 | 6 5 1 2 | 57 72 | 4885 | -0.042949 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196287
|
||
|
||
Printed all double excitations greater than 0.038357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6003370684 16.3360026231
|
||
2 0.9756028771 26.5475047240
|
||
3 1.2141214142 33.0379242790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -198.162082694907951
|
||
@@ 2 2 -197.786816886223306
|
||
@@ 2 3 -197.548298349095120
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.969648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 9.8869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.933669 |
|
||
| 5 6 | 3 1 | 54 | | -0.246210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.888577 |
|
||
| 2 1 | 1 3 | 15 | | -0.329899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197900
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600334 16.335913
|
||
2 0.975602 26.547492
|
||
3 1.214119 33.037858
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -197.548300778269407
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.969649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036691 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.026103 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029537 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 9.8869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.933670 |
|
||
| 5 6 | 3 1 | 54 | | -0.246211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.023066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 2 | 1 1 | 22 | | -0.888578 |
|
||
| 2 1 | 1 3 | 15 | | -0.329899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 3 1 | 3 5 1 3 | 37 31 | (-) 2077 | -0.032508 |
|
||
| 2 1 5 5 | 5 6 1 2 | 43 75 | (-) 14459 | -0.060966 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (+) 14466 | 0.032347 |
|
||
| 2 1 5 5 | 5 6 2 2 | 50 75 | (-) 14466 | -0.041155 |
|
||
| 1 1 6 5 | 6 5 1 2 | 58 74 | (-) 14406 | 0.032268 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197900
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599906 16.324272
|
||
2 0.975705 26.550279
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599906 16.324281
|
||
2 0.975705 26.550280
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -197.786714889235782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3089 % / 0.8283 %
|
||
|
||
||T1||/||T2|| : 9.3240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.969830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.036227 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025660 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.029103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.7639 %
|
||
|
||
||T1||/||T2|| : 9.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 2 1 | 53 | | 0.933861 |
|
||
| 5 6 | 3 1 | 54 | | -0.246186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | -0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020019
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599376 16.309856
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599375 16.309819
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -198.163044941513903
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 0.8126 %
|
||
|
||
||T1||/||T2|| : 9.4158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 6 | 1 1 | 52 | | 0.970053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 5 2 5 | 10 6 1 2 | 31 73 | (-) 4927 | 0.035615 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (+) 4934 | -0.025087 |
|
||
| 6 5 5 5 | 1 6 1 2 | 38 73 | (-) 4934 | 0.028538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.255091
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6328375198 17.2203848924
|
||
2 1.0325260578 28.0964632646
|
||
3 1.2540498748 34.1244329606
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.129582243533179
|
||
@@ 3 2 -197.729893705520709
|
||
@@ 3 3 -197.508369888522054
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2204 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1927 %
|
||
|
||
Double Excitation Contribution : 3.8073 %
|
||
|
||
||T1||/||T2|| : 5.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.969970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061546 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8447 %
|
||
|
||
Double Excitation Contribution : 3.1553 %
|
||
|
||
||T1||/||T2|| : 5.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.937831 |
|
||
| 5 7 | 3 1 | 57 | | -0.237579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052761 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196819
|
||
|
||
Printed all double excitations greater than 0.035527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3352 %
|
||
|
||
Double Excitation Contribution : 6.6648 %
|
||
|
||
||T1||/||T2|| : 3.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.942219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051632
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.254050
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632835 17.220311
|
||
2 1.032526 28.096471
|
||
3 1.254049 34.124403
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.508371002098158
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2203 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.1927 %
|
||
|
||
Double Excitation Contribution : 3.8073 %
|
||
|
||
||T1||/||T2|| : 5.0264
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.969970 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043936 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.058141 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.061547 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.074874 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041405 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9784
|
||
|
||
Printed all single excitations greater than 0.196156
|
||
|
||
Printed all double excitations greater than 0.039025
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0965 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8447 %
|
||
|
||
Double Excitation Contribution : 3.1553 %
|
||
|
||
||T1||/||T2|| : 5.5401
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.937832 |
|
||
| 5 7 | 3 1 | 57 | | -0.237579 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.039670 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.052760 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9697
|
||
|
||
Printed all single excitations greater than 0.196819
|
||
|
||
Printed all double excitations greater than 0.035527
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 34.1244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 93.3352 %
|
||
|
||
Double Excitation Contribution : 6.6648 %
|
||
|
||
||T1||/||T2|| : 3.7422
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.942219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 9 3 3 | 15 35 | 2327 | 0.056074 |
|
||
| 7 1 5 1 | 6 9 2 3 | 50 35 | 2362 | 0.055031 |
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | 2369 | 0.068987 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | 14694 | -0.070069 |
|
||
| 3 1 5 5 | 1 10 2 2 | 46 79 | 14734 | 0.058063 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | 14747 | 0.082561 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | 14754 | 0.103367 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9615
|
||
|
||
Printed all single excitations greater than 0.193220
|
||
|
||
Printed all double excitations greater than 0.051632
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.032526
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632427 17.209223
|
||
2 1.032649 28.099804
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.032649
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.632428 17.209231
|
||
2 1.032649 28.099803
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.729770976225723
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.2092 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2448 %
|
||
|
||
Double Excitation Contribution : 3.7552 %
|
||
|
||
||T1||/||T2|| : 5.0626
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.970275 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.043541 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057709 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.060640 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.073978 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.041020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9785
|
||
|
||
Printed all single excitations greater than 0.196209
|
||
|
||
Printed all double excitations greater than 0.038757
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 28.0998 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8748 %
|
||
|
||
Double Excitation Contribution : 3.1252 %
|
||
|
||
||T1||/||T2|| : 5.5675
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.938066 |
|
||
| 5 7 | 3 1 | 57 | | -0.237452 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | 0.038895 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | 0.051897 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9698
|
||
|
||
Printed all single excitations greater than 0.196850
|
||
|
||
Printed all double excitations greater than 0.035357
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.632428
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631854 17.193612
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.631854
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.631853 17.193585
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.130567123232936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.1936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3218 %
|
||
|
||
Double Excitation Contribution : 3.6782 %
|
||
|
||
||T1||/||T2|| : 5.1174
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.970728 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 5 1 5 | 2 10 2 2 | 9 77 | 5177 | -0.042949 |
|
||
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.057057 |
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | 5212 | -0.059313 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.072660 |
|
||
| 5 5 7 5 | 4 9 1 2 | 58 76 | 5158 | -0.040439 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9787
|
||
|
||
Printed all single excitations greater than 0.196287
|
||
|
||
Printed all double excitations greater than 0.038357
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214997
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6003370684 16.3360026231
|
||
2 0.9756028771 26.5475047240
|
||
3 1.2141214142 33.0379242790
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -198.162082694907980
|
||
@@ 3 2 -197.786816886223306
|
||
@@ 3 3 -197.548298349095091
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3360 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.969648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 9.8869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.933669 |
|
||
| 5 7 | 3 1 | 57 | | -0.246210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023067 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.888577 |
|
||
| 3 1 | 1 3 | 15 | | -0.329899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197900
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.214121
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.600334 16.335913
|
||
2 0.975602 26.547492
|
||
3 1.214119 33.037858
|
||
|
||
Converged root to diff. 0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -197.548300778269379
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3359 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8461 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3136 % / 0.8403 %
|
||
|
||
||T1||/||T2|| : 9.2555
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.969649 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029537 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036691 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.026103 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9711
|
||
|
||
|
||
Printed all single excitations greater than 0.198843
|
||
|
||
|
||
Printed all double excitations greater than 0.021484
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5475 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9874 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2407 % / 0.7719 %
|
||
|
||
||T1||/||T2|| : 9.8869
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.933670 |
|
||
| 5 7 | 3 1 | 57 | | -0.246211 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.023066 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198985
|
||
|
||
|
||
Printed all double excitations greater than 0.020126
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 33.0379 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9106 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4763 % / 1.6132 %
|
||
|
||
||T1||/||T2|| : 6.8454
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 3 | 1 1 | 25 | | -0.888578 |
|
||
| 3 1 | 1 3 | 15 | | -0.329899 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 7 1 | 3 9 1 3 | 57 35 | (-) 2369 | -0.032508 |
|
||
| 7 1 1 5 | 6 10 1 2 | 6 79 | (-) 14694 | 0.032268 |
|
||
| 1 1 7 5 | 4 10 1 2 | 59 79 | (-) 14747 | -0.041155 |
|
||
| 1 1 7 5 | 11 10 1 2 | 66 79 | (-) 14754 | -0.060966 |
|
||
| 8 1 1 6 | 1 7 3 1 | 7 59 | (+) 18413 | -0.032347 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9523
|
||
|
||
|
||
Printed all single excitations greater than 0.197900
|
||
|
||
|
||
Printed all double excitations greater than 0.028910
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975602
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599906 16.324272
|
||
2 0.975705 26.550279
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.975705
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599906 16.324281
|
||
2 0.975705 26.550280
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -197.786714889235782
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3243 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3089 % / 0.8283 %
|
||
|
||
||T1||/||T2|| : 9.3240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.969830 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.029103 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.036227 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025660 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9713
|
||
|
||
|
||
Printed all single excitations greater than 0.198860
|
||
|
||
|
||
Printed all double excitations greater than 0.021328
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.5503 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9981 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2380 % / 0.7639 %
|
||
|
||
||T1||/||T2|| : 9.9403
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 2 1 | 56 | | 0.933861 |
|
||
| 5 7 | 3 1 | 57 | | -0.246186 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | -0.022615 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9660
|
||
|
||
|
||
Printed all single excitations greater than 0.198996
|
||
|
||
|
||
Printed all double excitations greater than 0.020019
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599906
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599376 16.309856
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.599376
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.599375 16.309819
|
||
|
||
Converged root to diff. 0.000001 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -198.163044941513931
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3098 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8846 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3027 % / 0.8126 %
|
||
|
||
||T1||/||T2|| : 9.4158
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 7 | 1 1 | 55 | | 0.970053 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 5 5 | 7 10 1 2 | 44 77 | (-) 5212 | 0.028538 |
|
||
| 7 5 5 5 | 7 10 2 2 | 51 77 | (-) 5219 | 0.035615 |
|
||
| 4 5 1 6 | 3 8 2 1 | 6 59 | (+) 8960 | 0.025087 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9715
|
||
|
||
|
||
Printed all single excitations greater than 0.198882
|
||
|
||
|
||
Printed all double excitations greater than 0.021122
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.335085
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9879417210 26.8832617484
|
||
2 0.9909579376 26.9653371759
|
||
3 1.3330566939 36.2743178702
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.774478042240503
|
||
@@ 4 2 -197.771461825684582
|
||
@@ 4 3 -197.429363069426870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8026 %
|
||
|
||
Double Excitation Contribution : 3.1974 %
|
||
|
||
||T1||/||T2|| : 5.5023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.689849 |
|
||
| 7 6 | 1 1 | 30 | | -0.689849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4155 %
|
||
|
||
Double Excitation Contribution : 3.5845 %
|
||
|
||
||T1||/||T2|| : 5.1863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.689682 |
|
||
| 7 6 | 1 1 | 30 | | 0.689682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196383
|
||
|
||
Printed all double excitations greater than 0.037866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2743 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2235 %
|
||
|
||
Double Excitation Contribution : 8.7765 %
|
||
|
||
||T1||/||T2|| : 3.2240
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.671588 |
|
||
| 3 2 | 1 1 | 10 | | 0.671588 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086249 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094574 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091822 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091822 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094574 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191022
|
||
|
||
Printed all double excitations greater than 0.059250
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.333057
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987938 26.883174
|
||
2 0.990955 26.965258
|
||
3 1.333059 36.274382
|
||
|
||
Converged root to diff. -0.000002 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.429360711237791
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8832 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8026 %
|
||
|
||
Double Excitation Contribution : 3.1974 %
|
||
|
||
||T1||/||T2|| : 5.5023
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.689849 |
|
||
| 7 6 | 1 1 | 30 | | -0.689849 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045635 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045635 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045635 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045635 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9799
|
||
|
||
Printed all single excitations greater than 0.196777
|
||
|
||
Printed all double excitations greater than 0.035763
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9653 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4155 %
|
||
|
||
Double Excitation Contribution : 3.5845 %
|
||
|
||
||T1||/||T2|| : 5.1863
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.689682 |
|
||
| 7 6 | 1 1 | 30 | | 0.689682 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.048235 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.053598 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.048235 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.053598 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9807
|
||
|
||
Printed all single excitations greater than 0.196383
|
||
|
||
Printed all double excitations greater than 0.037866
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.2744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.2247 %
|
||
|
||
Double Excitation Contribution : 8.7753 %
|
||
|
||
||T1||/||T2|| : 3.2242
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.671593 |
|
||
| 3 2 | 1 1 | 10 | | 0.671593 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 6 6 | 1 4 1 1 | 53 56 | 12502 | 0.086242 |
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | 16200 | -0.094569 |
|
||
| 3 1 6 5 | 7 11 1 1 | 36 67 | 16207 | -0.091812 |
|
||
| 7 2 2 6 | 4 1 1 1 | 13 83 | 16872 | -0.091812 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | 16879 | -0.094569 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9717
|
||
|
||
Printed all single excitations greater than 0.191023
|
||
|
||
Printed all double excitations greater than 0.059246
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990955
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987557 26.872783
|
||
2 0.990612 26.955926
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.990612
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987556 26.872771
|
||
2 0.990612 26.955915
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.771808084404256
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8728 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8474 %
|
||
|
||
Double Excitation Contribution : 3.1526 %
|
||
|
||
||T1||/||T2|| : 5.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.690017 |
|
||
| 7 6 | 1 1 | 30 | | -0.690017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196822
|
||
|
||
Printed all double excitations greater than 0.035511
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.9559 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4690 %
|
||
|
||
Double Excitation Contribution : 3.5310 %
|
||
|
||
||T1||/||T2|| : 5.2269
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.689880 |
|
||
| 7 6 | 1 1 | 30 | | 0.689880 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | -0.047627 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | -0.052994 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.047627 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.052994 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9808
|
||
|
||
Printed all single excitations greater than 0.196437
|
||
|
||
Printed all double excitations greater than 0.037582
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987556
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.987552 26.872664
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.774867507877531
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8727 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8474 %
|
||
|
||
Double Excitation Contribution : 3.1526 %
|
||
|
||
||T1||/||T2|| : 5.5426
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.690017 |
|
||
| 7 6 | 1 1 | 30 | | -0.690017 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 5 1 5 | 3 14 2 1 | 6 67 | 7468 | 0.045044 |
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | 7461 | 0.045044 |
|
||
| 2 6 3 6 | 3 1 1 1 | 19 82 | 8126 | -0.045044 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | 8133 | -0.045044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9800
|
||
|
||
Printed all single excitations greater than 0.196822
|
||
|
||
Printed all double excitations greater than 0.035511
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.323778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.9650566227 26.2605265435
|
||
2 0.9882495625 26.8916385412
|
||
3 1.3236818366 36.0192150271
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -197.797363140628022
|
||
@@ 4 2 -197.774170200759073
|
||
@@ 4 3 -197.438737926697030
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2289 % / 0.7066 %
|
||
|
||
||T1||/||T2|| : 10.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.693964 |
|
||
| 7 6 | 1 1 | 30 | | 0.693967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.5241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.697474 |
|
||
| 7 6 | 1 1 | 30 | | -0.697477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4382 % / 1.6435 %
|
||
|
||
||T1||/||T2|| : 6.8583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.691204 |
|
||
| 3 2 | 1 1 | 10 | | 0.691150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028857
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.323682
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.965056 26.260520
|
||
2 0.988249 26.891632
|
||
3 1.323682 36.019207
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -197.438738228918936
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2605 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2289 % / 0.7066 %
|
||
|
||
||T1||/||T2|| : 10.2909
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.693964 |
|
||
| 7 6 | 1 1 | 30 | | 0.693967 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021490 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021490 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9819
|
||
|
||
|
||
Printed all single excitations greater than 0.199062
|
||
|
||
|
||
Printed all double excitations greater than 0.019344
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8916 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9096 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2440 % / 0.8464 %
|
||
|
||
||T1||/||T2|| : 9.5241
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.697474 |
|
||
| 7 6 | 1 1 | 30 | | -0.697477 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025662 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025662 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
|
||
Printed all single excitations greater than 0.198907
|
||
|
||
|
||
Printed all double excitations greater than 0.020884
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.0192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9183 %
|
||
|
||
Double Excitation Contribution (+/-): 0.4382 % / 1.6435 %
|
||
|
||
||T1||/||T2|| : 6.8583
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 3 | 1 1 | 17 | | 0.691204 |
|
||
| 3 2 | 1 1 | 10 | | 0.691150 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 5 5 | 3 11 2 1 | 29 67 | (-) 16200 | 0.043798 |
|
||
| 6 2 3 6 | 4 1 1 1 | 20 83 | (-) 16879 | 0.043806 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9794
|
||
|
||
|
||
Printed all single excitations greater than 0.197907
|
||
|
||
|
||
Printed all double excitations greater than 0.028857
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.988249
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964659 26.249695
|
||
2 0.987885 26.881705
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.987885
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964658 26.249676
|
||
2 0.987884 26.881685
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -197.774535991559844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2497 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0772 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2261 % / 0.6967 %
|
||
|
||
||T1||/||T2|| : 10.3617
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.694021 |
|
||
| 7 6 | 1 1 | 30 | | 0.694021 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021207 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021207 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199075
|
||
|
||
|
||
Printed all double excitations greater than 0.019213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.8817 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9261 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2408 % / 0.8331 %
|
||
|
||
||T1||/||T2|| : 9.5977
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.697537 |
|
||
| 7 6 | 1 1 | 30 | | -0.697537 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | -0.025355 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.025355 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9871
|
||
|
||
|
||
Printed all single excitations greater than 0.198923
|
||
|
||
|
||
Printed all double excitations greater than 0.020726
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.964658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.964637 26.249104
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -197.797782916713203
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 26.2491 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0780 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2259 % / 0.6962 %
|
||
|
||
||T1||/||T2|| : 10.3661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 6 7 | 1 1 | 37 | | 0.694024 |
|
||
| 7 6 | 1 1 | 30 | | 0.694024 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 7 5 | 6 13 1 1 | 42 66 | (-) 7461 | 0.021193 |
|
||
| 8 6 5 6 | 3 1 1 1 | 26 82 | (-) 8133 | 0.021193 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9820
|
||
|
||
|
||
Printed all single excitations greater than 0.199076
|
||
|
||
|
||
Printed all double excitations greater than 0.019204
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 20313
|
||
Converging for 3 roots.
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.127360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7669497714 20.8697648985
|
||
2 0.8134315496 22.1345984238
|
||
3 1.1290248038 30.7223277201
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -197.995469991914774
|
||
@@ 5 2 -197.948988213717257
|
||
@@ 5 3 -197.633394959435066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6438 %
|
||
|
||
Double Excitation Contribution : 3.3562 %
|
||
|
||
||T1||/||T2|| : 5.3661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693687 |
|
||
| 3 7 | 1 1 | 90 | | -0.693687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196615
|
||
|
||
Printed all double excitations greater than 0.036640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1346 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3259 %
|
||
|
||
Double Excitation Contribution : 3.6741 %
|
||
|
||
||T1||/||T2|| : 5.1203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.690075 |
|
||
| 3 7 | 1 1 | 90 | | 0.690075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7223 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8035 %
|
||
|
||
Double Excitation Contribution : 4.1965 %
|
||
|
||
||T1||/||T2|| : 4.7780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.961644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195758
|
||
|
||
Printed all double excitations greater than 0.040971
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.129025
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766953 20.869840
|
||
2 0.813435 22.134694
|
||
3 1.129028 30.722422
|
||
|
||
Converged root to diff. -0.000003 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.633391484653146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6438 %
|
||
|
||
Double Excitation Contribution : 3.3562 %
|
||
|
||
||T1||/||T2|| : 5.3661
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693687 |
|
||
| 3 7 | 1 1 | 90 | | -0.693687 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 6 1 6 | 7 2 1 1 | 7 83 | 7879 | -0.036861 |
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055855 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050973 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055855 |
|
||
| 2 7 6 7 | 7 1 1 1 | 89 89 | 8537 | 0.036861 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050973 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9882
|
||
|
||
Printed all single excitations greater than 0.196615
|
||
|
||
Printed all double excitations greater than 0.036640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1347 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3259 %
|
||
|
||
Double Excitation Contribution : 3.6741 %
|
||
|
||
||T1||/||T2|| : 5.1203
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.690075 |
|
||
| 3 7 | 1 1 | 90 | | 0.690075 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055937 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040722 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.049220 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040722 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055937 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.049220 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9833
|
||
|
||
Printed all single excitations greater than 0.196292
|
||
|
||
Printed all double excitations greater than 0.038336
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 30.7224 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8035 %
|
||
|
||
Double Excitation Contribution : 4.1965 %
|
||
|
||
||T1||/||T2|| : 4.7780
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.961644 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | 2823 | 0.065271 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | -0.055544 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.055544 |
|
||
| 3 1 7 1 | 6 2 1 3 | 95 28 | 2687 | -0.054762 |
|
||
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | -0.057665 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.195758
|
||
|
||
Printed all double excitations greater than 0.040971
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.813435
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766590 20.859974
|
||
2 0.812968 22.121978
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.812968
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766589 20.859957
|
||
2 0.812967 22.121956
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -197.949452812867008
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6878 %
|
||
|
||
Double Excitation Contribution : 3.3122 %
|
||
|
||
||T1||/||T2|| : 5.4029
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693847 |
|
||
| 3 7 | 1 1 | 90 | | -0.693847 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055414 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050493 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055414 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050493 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196660
|
||
|
||
Printed all double excitations greater than 0.036399
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.1220 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3787 %
|
||
|
||
Double Excitation Contribution : 3.6213 %
|
||
|
||
||T1||/||T2|| : 5.1589
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.690268 |
|
||
| 3 7 | 1 1 | 90 | | 0.690268 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055440 |
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | 7837 | -0.040246 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.048695 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | 8495 | -0.040246 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.055440 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | -0.048695 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9834
|
||
|
||
Printed all single excitations greater than 0.196345
|
||
|
||
Printed all double excitations greater than 0.038059
|
||
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766589
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766547 20.858803
|
||
|
||
Converged root to diff. 0.000042 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -197.995872833939444
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6934 %
|
||
|
||
Double Excitation Contribution : 3.3066 %
|
||
|
||
||T1||/||T2|| : 5.4076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.693868 |
|
||
| 3 7 | 1 1 | 90 | | -0.693868 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | -0.055357 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | 7872 | -0.050441 |
|
||
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | 0.055357 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | 8544 | 0.050441 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9870
|
||
|
||
Printed all single excitations greater than 0.196666
|
||
|
||
Printed all double excitations greater than 0.036368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 5
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 40530
|
||
Converging for 3 roots.
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 5
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.090658
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7188128909 19.5598937491
|
||
2 0.7492176947 20.3872505485
|
||
3 1.0927971392 29.7365228176
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 5 1 -198.043606872392445
|
||
@@ 5 2 -198.013202068541688
|
||
@@ 5 3 -197.669622624109792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5599 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 0.5874 %
|
||
|
||
||T1||/||T2|| : 10.6582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696015 |
|
||
| 3 7 | 1 1 | 90 | | 0.696015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2522 % / 0.7436 %
|
||
|
||
||T1||/||T2|| : 9.9710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.700974 |
|
||
| 3 7 | 1 1 | 90 | | 0.700974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7365 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3710 % / 0.8523 %
|
||
|
||
||T1||/||T2|| : 8.9862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.964134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022120
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.092797
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718818 19.560042
|
||
2 0.749223 20.387400
|
||
3 1.092803 29.736695
|
||
|
||
Converged root to diff. -0.000006 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 3 -197.669616304916048
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5600 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1274 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2852 % / 0.5874 %
|
||
|
||
||T1||/||T2|| : 10.6582
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696015 |
|
||
| 3 7 | 1 1 | 90 | | 0.696015 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022840 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022840 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199125
|
||
|
||
|
||
Printed all double excitations greater than 0.018683
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3874 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0042 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2522 % / 0.7436 %
|
||
|
||
||T1||/||T2|| : 9.9710
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.700974 |
|
||
| 3 7 | 1 1 | 90 | | 0.700974 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020824 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023518 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020824 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023518 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9923
|
||
|
||
|
||
Printed all single excitations greater than 0.199002
|
||
|
||
|
||
Printed all double excitations greater than 0.019958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 29.7367 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7768 %
|
||
|
||
Double Excitation Contribution (+/-): 0.3710 % / 0.8523 %
|
||
|
||
||T1||/||T2|| : 8.9862
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 1 | 1 3 | 29 | | 0.964134 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | 0.025857 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (+) 2742 | -0.024546 |
|
||
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | 0.027517 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (+) 2749 | -0.024546 |
|
||
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | 0.027517 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9659
|
||
|
||
|
||
Printed all single excitations greater than 0.198773
|
||
|
||
|
||
Printed all double excitations greater than 0.022120
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.749223
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718350 19.547297
|
||
2 0.748798 20.375829
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748798
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718349 19.547273
|
||
2 0.748797 20.375805
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 2 -198.013622702575219
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5473 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1401 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2810 % / 0.5789 %
|
||
|
||
||T1||/||T2|| : 10.7372
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696061 |
|
||
| 3 7 | 1 1 | 90 | | 0.696061 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022530 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022530 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199138
|
||
|
||
|
||
Printed all double excitations greater than 0.018547
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2485 % / 0.7328 %
|
||
|
||
||T1||/||T2|| : 10.0453
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | -0.701028 |
|
||
| 3 7 | 1 1 | 90 | | 0.701028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 6 5 6 | 5 1 1 1 | 61 82 | (-) 7837 | -0.020602 |
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | -0.023190 |
|
||
| 6 7 2 7 | 5 1 1 1 | 47 89 | (-) 8495 | 0.020602 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.023190 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9924
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019812
|
||
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.718349
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.718316 19.546372
|
||
|
||
Converged root to diff. 0.000033 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 5 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 5 1 -198.044103799275177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.5464 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1410 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2807 % / 0.5783 %
|
||
|
||
||T1||/||T2|| : 10.7433
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 6 | 1 1 | 83 | | 0.696065 |
|
||
| 3 7 | 1 1 | 90 | | 0.696065 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 6 7 6 | 7 1 1 1 | 96 82 | (-) 7872 | 0.022510 |
|
||
| 3 7 7 7 | 7 1 1 1 | 96 89 | (-) 8544 | 0.022510 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
|
||
Printed all single excitations greater than 0.199139
|
||
|
||
|
||
Printed all double excitations greater than 0.018536
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.202441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6781393364 18.4531100296
|
||
2 0.8434834644 22.9523526250
|
||
3 1.2007101378 32.6729848836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.084280426923584
|
||
@@ 6 2 -197.918936298865759
|
||
@@ 6 3 -197.561709625516670
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.971651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9973 %
|
||
|
||
Double Excitation Contribution : 4.0027 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.965485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1665 %
|
||
|
||
Double Excitation Contribution : 7.8335 %
|
||
|
||
||T1||/||T2|| : 3.4301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.939218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192007
|
||
|
||
Printed all double excitations greater than 0.055977
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.200710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678136 18.453017
|
||
2 0.843480 22.952260
|
||
3 1.200709 32.672952
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.561710815876921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.971651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.046147 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046858 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.040282 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.073390 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.054652 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9973 %
|
||
|
||
Double Excitation Contribution : 4.0027 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.965485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040932 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.078951 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.042036 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.061459 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.046044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1665 %
|
||
|
||
Double Excitation Contribution : 7.8335 %
|
||
|
||
||T1||/||T2|| : 3.4301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.939219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | 2024 | 0.069765 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | 6104 | -0.091209 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.134612 |
|
||
| 5 1 2 1 | 2 5 1 3 | 23 31 | 8591 | -0.057656 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | 8605 | -0.074722 |
|
||
| 2 1 5 1 | 6 5 1 3 | 44 31 | 8612 | -0.060341 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192007
|
||
|
||
Printed all double excitations greater than 0.055977
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677660 18.440064
|
||
2 0.843020 22.939747
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677659 18.440044
|
||
2 0.843019 22.939727
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.919400265755655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4198 %
|
||
|
||
Double Excitation Contribution : 3.5802 %
|
||
|
||
||T1||/||T2|| : 5.1896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.971938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045680 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046371 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039759 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.072311 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053642 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196387
|
||
|
||
Printed all double excitations greater than 0.037843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0720 %
|
||
|
||
Double Excitation Contribution : 3.9280 %
|
||
|
||
||T1||/||T2|| : 4.9456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.965839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 1 2 | 3 76 | 11631 | -0.040542 |
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | 11645 | -0.077844 |
|
||
| 5 5 2 5 | 10 8 1 2 | 31 75 | 11591 | -0.041592 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | 11652 | -0.060379 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | 11603 | -0.045538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039638
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677480 18.435162
|
||
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677479 18.435155
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.084940276204350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4441 %
|
||
|
||
Double Excitation Contribution : 3.5559 %
|
||
|
||
||T1||/||T2|| : 5.2079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.972059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.045492 |
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | 11508 | -0.046172 |
|
||
| 5 5 2 5 | 2 7 1 2 | 23 74 | 11515 | -0.039546 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | 11550 | -0.071887 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | 11557 | -0.053248 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196412
|
||
|
||
Printed all double excitations greater than 0.037714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 6
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 6
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.176219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6600102238 17.9597917833
|
||
2 0.8342371027 22.7007463246
|
||
3 1.1748741906 31.9699529975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 6 1 -198.102409539448104
|
||
@@ 6 2 -197.928182660555336
|
||
@@ 6 3 -197.587545572730079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
|
||
|
||
||T1||/||T2|| : 9.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.987496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
|
||
|
||
||T1||/||T2|| : 9.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.982819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
|
||
|
||
||T1||/||T2|| : 6.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.945654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.197548
|
||
|
||
|
||
Printed all double excitations greater than 0.031223
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660006 17.959680
|
||
2 0.834233 22.700628
|
||
3 1.174870 31.969833
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 3 -197.587549993593143
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
|
||
|
||
||T1||/||T2|| : 9.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.987496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.025205 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032604 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.021380 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.028049 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
|
||
|
||
||T1||/||T2|| : 9.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.982819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.036120 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.025059 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.031459 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
|
||
|
||
||T1||/||T2|| : 6.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 2 | 1 1 | 22 | | 0.945654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | 0.037051 |
|
||
| 7 5 3 6 | 7 13 1 1 | 56 64 | (-) 6104 | -0.046373 |
|
||
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.064511 |
|
||
| 8 1 3 1 | 2 5 1 3 | 37 31 | (-) 8605 | 0.036316 |
|
||
| 8 7 1 5 | 3 4 2 2 | 6 48 | (+) 17939 | 0.032394 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.197548
|
||
|
||
|
||
Printed all double excitations greater than 0.031223
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659510 17.946178
|
||
2 0.833743 22.687305
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659509 17.946145
|
||
2 0.833742 22.687270
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 2 -197.928677915166759
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2895 % / 0.7743 %
|
||
|
||
||T1||/||T2|| : 9.6437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.987578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024930 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.032117 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020945 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027583 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.8754 %
|
||
|
||
||T1||/||T2|| : 9.2141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 2 1 | 54 | | 0.982917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 3 9 3 2 | 17 76 | (-) 11645 | 0.035596 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (+) 11652 | -0.024573 |
|
||
| 5 5 2 5 | 3 9 1 2 | 24 76 | (-) 11652 | 0.030953 |
|
||
| 2 5 5 5 | 5 8 1 2 | 43 75 | (-) 11603 | 0.023549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021579
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659299 17.940448
|
||
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659299 17.940435
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 6 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 6 1 -198.103120876603953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 9.6794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 6 | 1 1 | 53 | | 0.987616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 5 1 5 | 2 7 3 2 | 16 74 | (-) 11508 | 0.024807 |
|
||
| 1 5 6 5 | 6 7 1 2 | 58 74 | (-) 11550 | 0.031910 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (+) 11557 | -0.020763 |
|
||
| 1 5 6 5 | 13 7 1 2 | 65 74 | (-) 11557 | 0.027385 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 18904
|
||
Converging for 3 roots.
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.202441
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6781393364 18.4531100296
|
||
2 0.8434834644 22.9523526250
|
||
3 1.2007101378 32.6729848836
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.084280426923584
|
||
@@ 7 2 -197.918936298865759
|
||
@@ 7 3 -197.561709625516642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4531 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.971651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9524 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9973 %
|
||
|
||
Double Excitation Contribution : 4.0027 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.965485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1665 %
|
||
|
||
Double Excitation Contribution : 7.8335 %
|
||
|
||
||T1||/||T2|| : 3.4301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.939218 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192007
|
||
|
||
Printed all double excitations greater than 0.055977
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.200710
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.678136 18.453017
|
||
2 0.843480 22.952260
|
||
3 1.200709 32.672952
|
||
|
||
Converged root to diff. 0.000001 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.561710815876921
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4530 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3587 %
|
||
|
||
Double Excitation Contribution : 3.6413 %
|
||
|
||
||T1||/||T2|| : 5.1442
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.971651 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.046147 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.054652 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.073390 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.040282 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046858 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.196325
|
||
|
||
Printed all double excitations greater than 0.038164
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9523 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.9973 %
|
||
|
||
Double Excitation Contribution : 4.0027 %
|
||
|
||
||T1||/||T2|| : 4.8973
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.965485 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040932 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.061459 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.078951 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.042036 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.046044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9735
|
||
|
||
Printed all single excitations greater than 0.195956
|
||
|
||
Printed all double excitations greater than 0.040014
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 32.6730 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.1665 %
|
||
|
||
Double Excitation Contribution : 7.8335 %
|
||
|
||
||T1||/||T2|| : 3.4301
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.939219 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | 2027 | 0.069765 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | 5631 | -0.091209 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.134612 |
|
||
| 5 1 3 1 | 12 9 1 3 | 36 35 | 11800 | -0.057656 |
|
||
| 3 1 5 1 | 5 9 2 3 | 50 35 | 11814 | -0.060341 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | 11821 | -0.074722 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9623
|
||
|
||
Printed all single excitations greater than 0.192007
|
||
|
||
Printed all double excitations greater than 0.055977
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677660 18.440064
|
||
2 0.843020 22.939747
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.843020
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677659 18.440044
|
||
2 0.843019 22.939727
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.919400265755655
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4400 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4198 %
|
||
|
||
Double Excitation Contribution : 3.5802 %
|
||
|
||
||T1||/||T2|| : 5.1896
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.971938 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045680 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053642 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.072311 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039759 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046371 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196387
|
||
|
||
Printed all double excitations greater than 0.037843
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.9397 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0720 %
|
||
|
||
Double Excitation Contribution : 3.9280 %
|
||
|
||
||T1||/||T2|| : 4.9456
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.965839 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 7 5 1 5 | 2 13 3 2 | 16 80 | 14840 | -0.040542 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | 14854 | -0.060379 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | 14861 | -0.077844 |
|
||
| 3 5 5 5 | 6 12 1 2 | 44 79 | 14800 | -0.041592 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | 14819 | -0.045538 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9737
|
||
|
||
Printed all single excitations greater than 0.196033
|
||
|
||
Printed all double excitations greater than 0.039638
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677659
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677480 18.435162
|
||
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.677480
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.677479 18.435155
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.084940276204350
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.4352 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.4441 %
|
||
|
||
Double Excitation Contribution : 3.5559 %
|
||
|
||
||T1||/||T2|| : 5.2079
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.972059 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.045492 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | 14759 | -0.053248 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | 14766 | -0.071887 |
|
||
| 5 5 3 5 | 5 11 1 2 | 29 78 | 14717 | -0.039546 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | 14724 | -0.046172 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9791
|
||
|
||
Printed all single excitations greater than 0.196412
|
||
|
||
Printed all double excitations greater than 0.037714
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 7
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 37740
|
||
Converging for 3 roots.
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 7
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.176219
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.6600102238 17.9597917833
|
||
2 0.8342371027 22.7007463246
|
||
3 1.1748741906 31.9699529975
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 7 1 -198.102409539448132
|
||
@@ 7 2 -197.928182660555336
|
||
@@ 7 3 -197.587545572730050
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9598 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
|
||
|
||
||T1||/||T2|| : 9.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.987496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7007 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
|
||
|
||
||T1||/||T2|| : 9.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.982819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9700 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
|
||
|
||
||T1||/||T2|| : 6.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.945654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.197548
|
||
|
||
|
||
Printed all double excitations greater than 0.031223
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.174874
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.660006 17.959680
|
||
2 0.834233 22.700628
|
||
3 1.174870 31.969833
|
||
|
||
Converged root to diff. 0.000004 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 3 -197.587549993593115
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9597 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9186 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2942 % / 0.7872 %
|
||
|
||
||T1||/||T2|| : 9.5642
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.987496 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.021380 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.028049 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032604 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.025205 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198916
|
||
|
||
|
||
Printed all double excitations greater than 0.020798
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.7006 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8142 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2941 % / 0.8916 %
|
||
|
||
||T1||/||T2|| : 9.1287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.982819 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.025059 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.031459 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.036120 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023798 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198811
|
||
|
||
|
||
Printed all double excitations greater than 0.021779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 31.9698 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5628 %
|
||
|
||
Double Excitation Contribution (+/-): 0.5561 % / 1.8811 %
|
||
|
||
||T1||/||T2|| : 6.3270
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 5 3 | 1 1 | 25 | | 0.945654 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | 0.037051 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (+) 5631 | -0.032394 |
|
||
| 1 5 5 7 | 7 5 1 1 | 63 59 | (-) 5631 | -0.046373 |
|
||
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.064511 |
|
||
| 1 1 7 1 | 2 9 1 3 | 57 35 | (-) 11821 | 0.036316 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9510
|
||
|
||
|
||
Printed all single excitations greater than 0.197548
|
||
|
||
|
||
Printed all double excitations greater than 0.031223
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.834233
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659510 17.946178
|
||
2 0.833743 22.687305
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.833743
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659509 17.946145
|
||
2 0.833742 22.687270
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 2 -197.928677915166787
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9461 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9362 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2895 % / 0.7743 %
|
||
|
||
||T1||/||T2|| : 9.6437
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.987578 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020945 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027583 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.032117 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024930 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198933
|
||
|
||
|
||
Printed all double excitations greater than 0.020628
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.6873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8358 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.8754 %
|
||
|
||
||T1||/||T2|| : 9.2141
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 2 1 | 57 | | 0.982917 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 6 7 1 6 | 4 6 1 1 | 4 35 | (+) 8844 | 0.024573 |
|
||
| 5 5 3 5 | 6 13 1 2 | 30 80 | (-) 14854 | 0.030953 |
|
||
| 5 5 3 5 | 13 13 1 2 | 37 80 | (-) 14861 | 0.035596 |
|
||
| 1 5 7 5 | 8 12 1 2 | 63 79 | (-) 14819 | 0.023549 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198832
|
||
|
||
|
||
Printed all double excitations greater than 0.021579
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659509
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659299 17.940448
|
||
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.659299
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.659299 17.940435
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 7 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 7 1 -198.103120876603953
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 17.9404 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9439 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2874 % / 0.7687 %
|
||
|
||
||T1||/||T2|| : 9.6794
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 7 | 1 1 | 56 | | 0.987616 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 5 7 2 6 | 8 5 1 1 | 29 34 | (+) 8801 | 0.020763 |
|
||
| 7 5 1 5 | 3 12 1 2 | 3 79 | (-) 14759 | 0.027385 |
|
||
| 7 5 1 5 | 3 12 2 2 | 10 79 | (-) 14766 | 0.031910 |
|
||
| 5 5 3 5 | 12 11 1 2 | 36 78 | (-) 14724 | 0.024807 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9890
|
||
|
||
|
||
Printed all single excitations greater than 0.198941
|
||
|
||
|
||
Printed all double excitations greater than 0.020553
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 17504
|
||
Converging for 3 roots.
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.560551
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7676214269 20.8880415754
|
||
2 0.7704435859 20.9648364281
|
||
3 1.3717573610 37.3274165924
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -197.994798336376078
|
||
@@ 8 2 -197.991976177380195
|
||
@@ 8 3 -197.390662402307669
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8880 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.5679 %
|
||
|
||
Double Excitation Contribution : 3.4321 %
|
||
|
||
||T1||/||T2|| : 5.3044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.693410 |
|
||
| 3 6 | 1 1 | 30 | | 0.693410 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.041114 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048595 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.041114 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048595 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196538
|
||
|
||
Printed all double excitations greater than 0.037052
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9648 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7195 %
|
||
|
||
Double Excitation Contribution : 3.2805 %
|
||
|
||
||T1||/||T2|| : 5.4298
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.693769 |
|
||
| 3 6 | 1 1 | 30 | | 0.693769 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039695 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039695 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.048167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196692
|
||
|
||
Printed all double excitations greater than 0.036224
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.3274 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0328 %
|
||
|
||
Double Excitation Contribution : 99.9672 %
|
||
|
||
||T1||/||T2|| : 0.0181
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.010112 |
|
||
| 2 7 | 2 1 | 38 | | 0.006571 |
|
||
| 2 7 | 3 1 | 39 | | -0.003902 |
|
||
| 3 6 | 1 1 | 30 | | 0.010112 |
|
||
| 3 6 | 2 1 | 31 | | 0.006571 |
|
||
| 3 6 | 3 1 | 32 | | -0.003902 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.650636 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.650632 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9203
|
||
|
||
Printed all single excitations greater than 0.003623
|
||
|
||
Printed all double excitations greater than 0.199967
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.371757
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767298 20.879241
|
||
2 0.770107 20.955689
|
||
3 1.383592 37.649444
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.383592
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767316 20.879730
|
||
2 0.770126 20.956201
|
||
3 1.382893 37.630430
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.382893
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.767315 20.879693
|
||
2 0.770125 20.956162
|
||
3 1.382934 37.631557
|
||
|
||
Converged root to diff. -0.000041 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.379485431447534
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8797 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6015 %
|
||
|
||
Double Excitation Contribution : 3.3985 %
|
||
|
||
||T1||/||T2|| : 5.3315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.693532 |
|
||
| 3 6 | 1 1 | 30 | | 0.693532 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.040700 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.048167 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.040700 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.048167 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
Printed all single excitations greater than 0.196572
|
||
|
||
Printed all double excitations greater than 0.036870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.7518 %
|
||
|
||
Double Excitation Contribution : 3.2482 %
|
||
|
||
||T1||/||T2|| : 5.4577
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.693885 |
|
||
| 3 6 | 1 1 | 30 | | 0.693885 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039283 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047738 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.039283 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.047738 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9852
|
||
|
||
Printed all single excitations greater than 0.196725
|
||
|
||
Printed all double excitations greater than 0.036045
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 37.6316 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0336 %
|
||
|
||
Double Excitation Contribution : 99.9664 %
|
||
|
||
||T1||/||T2|| : 0.0183
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.010200 |
|
||
| 2 7 | 2 1 | 38 | | 0.006650 |
|
||
| 2 7 | 3 1 | 39 | | -0.003945 |
|
||
| 3 6 | 1 1 | 30 | | 0.010200 |
|
||
| 3 6 | 2 1 | 31 | | 0.006650 |
|
||
| 3 6 | 3 1 | 32 | | -0.003945 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | 7719 | -0.648726 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | 12544 | -0.648721 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9176
|
||
|
||
Printed all single excitations greater than 0.003665
|
||
|
||
Printed all double excitations greater than 0.199966
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.770125
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766548 20.858832
|
||
2 0.769326 20.934428
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.769326
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766547 20.858803
|
||
2 0.769325 20.934397
|
||
|
||
Converged root to diff. 0.000001 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.993094798681255
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8588 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6934 %
|
||
|
||
Double Excitation Contribution : 3.3066 %
|
||
|
||
||T1||/||T2|| : 5.4076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.693867 |
|
||
| 3 6 | 1 1 | 30 | | 0.693867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196666
|
||
|
||
Printed all double excitations greater than 0.036368
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9344 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.8402 %
|
||
|
||
Double Excitation Contribution : 3.1598 %
|
||
|
||
||T1||/||T2|| : 5.5360
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.694207 |
|
||
| 3 6 | 1 1 | 30 | | 0.694207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.038183 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.046592 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | 0.038183 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | 0.046592 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9854
|
||
|
||
Printed all single excitations greater than 0.196815
|
||
|
||
Printed all double excitations greater than 0.035552
|
||
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.766547
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.766543 20.858703
|
||
|
||
Converged root to diff. 0.000004 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -197.995876500998776
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.8587 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6934 %
|
||
|
||
Double Excitation Contribution : 3.3066 %
|
||
|
||
||T1||/||T2|| : 5.4076
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.693867 |
|
||
| 3 6 | 1 1 | 30 | | 0.693867 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 8 5 1 5 | 3 14 2 1 | 6 67 | 16220 | -0.039597 |
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | 16213 | -0.047020 |
|
||
| 6 6 3 6 | 3 1 1 1 | 19 82 | 16878 | -0.039597 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | 16885 | -0.047020 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9851
|
||
|
||
Printed all single excitations greater than 0.196666
|
||
|
||
Printed all double excitations greater than 0.036368
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 8
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 34965
|
||
Converging for 3 roots.
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CCSD RE vector
|
||
|
||
|
||
SYMMETRY CLASS NR. 8
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.547646
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.7499865193 20.4081713281
|
||
2 0.7721308499 21.0107492171
|
||
3 1.3146838451 35.7743672250
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 8 1 -198.012433244017188
|
||
@@ 8 2 -197.990288913378521
|
||
@@ 8 3 -197.447735918135578
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.4082 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9795 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2585 % / 0.7620 %
|
||
|
||
||T1||/||T2|| : 9.8484
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.700883 |
|
||
| 3 6 | 1 1 | 30 | | 0.700883 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023277 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023278 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9917
|
||
|
||
|
||
Printed all single excitations greater than 0.198977
|
||
|
||
|
||
Printed all double excitations greater than 0.020204
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0107 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8804 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2887 % / 0.8309 %
|
||
|
||
||T1||/||T2|| : 9.3979
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.701486 |
|
||
| 3 6 | 1 1 | 30 | | 0.701486 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023607 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023607 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9926
|
||
|
||
|
||
Printed all single excitations greater than 0.198877
|
||
|
||
|
||
Printed all double excitations greater than 0.021162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 35.7744 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0306 %
|
||
|
||
Double Excitation Contribution (+/-): 19.6351 % / 80.3344 %
|
||
|
||
||T1||/||T2|| : 0.0175
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.009946 |
|
||
| 2 7 | 2 1 | 38 | | 0.004564 |
|
||
| 2 7 | 3 1 | 39 | | -0.005232 |
|
||
| 3 6 | 1 1 | 30 | | -0.009946 |
|
||
| 3 6 | 2 1 | 31 | | -0.004570 |
|
||
| 3 6 | 3 1 | 32 | | 0.005233 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.407020 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.580211 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.580212 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9161
|
||
|
||
|
||
Printed all single excitations greater than 0.003497
|
||
|
||
|
||
Printed all double excitations greater than 0.199969
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.314684
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749558 20.396523
|
||
2 0.771724 20.999670
|
||
3 1.329781 36.185172
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.329781
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749603 20.397737
|
||
2 0.771747 21.000315
|
||
3 1.328872 36.160459
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 1.328872
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.749600 20.397664
|
||
2 0.771745 21.000240
|
||
3 1.328927 36.161951
|
||
|
||
Converged root to diff. -0.000055 for root 3 in 4 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 3 -197.433492475905837
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3977 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9929 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2551 % / 0.7520 %
|
||
|
||
||T1||/||T2|| : 9.9146
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.700932 |
|
||
| 3 6 | 1 1 | 30 | | 0.700933 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023009 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.023009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9918
|
||
|
||
|
||
Printed all single excitations greater than 0.198990
|
||
|
||
|
||
Printed all double excitations greater than 0.020070
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 21.0002 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8950 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2847 % / 0.8203 %
|
||
|
||
||T1||/||T2|| : 9.4604
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.701539 |
|
||
| 3 6 | 1 1 | 30 | | 0.701539 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.023340 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.023340 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9927
|
||
|
||
|
||
Printed all single excitations greater than 0.198892
|
||
|
||
|
||
Printed all double excitations greater than 0.021024
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 36.1620 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0322 %
|
||
|
||
Double Excitation Contribution (+/-): 19.2033 % / 80.7645 %
|
||
|
||
||T1||/||T2|| : 0.0179
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.010242 |
|
||
| 2 7 | 2 1 | 38 | | 0.004547 |
|
||
| 2 7 | 3 1 | 39 | | -0.005320 |
|
||
| 3 6 | 1 1 | 30 | | -0.010242 |
|
||
| 3 6 | 2 1 | 31 | | -0.004547 |
|
||
| 3 6 | 3 1 | 32 | | 0.005320 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (+) 7719 | -0.399988 |
|
||
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.579506 |
|
||
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | 0.579505 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9121
|
||
|
||
|
||
Printed all single excitations greater than 0.003587
|
||
|
||
|
||
Printed all double excitations greater than 0.199968
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771745
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748822 20.376479
|
||
2 0.771028 20.980744
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.771028
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748820 20.376437
|
||
2 0.771027 20.980701
|
||
|
||
Converged root to diff. 0.000002 for root 2 in 3 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 2 -197.991393161474747
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3764 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0178 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2488 % / 0.7334 %
|
||
|
||
||T1||/||T2|| : 10.0407
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.701025 |
|
||
| 3 6 | 1 1 | 30 | | 0.701025 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022515 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022515 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199015
|
||
|
||
|
||
Printed all double excitations greater than 0.019821
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.9807 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.9244 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2767 % / 0.7989 %
|
||
|
||
||T1||/||T2|| : 9.5902
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | -0.701647 |
|
||
| 3 6 | 1 1 | 30 | | 0.701647 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022809 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | -0.022809 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9928
|
||
|
||
|
||
Printed all single excitations greater than 0.198921
|
||
|
||
|
||
Printed all double excitations greater than 0.020742
|
||
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.748820
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.748800 20.375877
|
||
|
||
Converged root to diff. 0.000021 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 8 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 8 1 -198.013620038587959
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.3759 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.0187 %
|
||
|
||
Double Excitation Contribution (+/-): 0.2485 % / 0.7328 %
|
||
|
||
||T1||/||T2|| : 10.0451
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 7 | 1 1 | 37 | | 0.701028 |
|
||
| 3 6 | 1 1 | 30 | | 0.701028 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 5 7 5 | 6 13 1 1 | 42 66 | (-) 16213 | 0.022500 |
|
||
| 4 6 5 6 | 3 1 1 1 | 26 82 | (-) 16885 | 0.022500 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9919
|
||
|
||
|
||
Printed all single excitations greater than 0.199016
|
||
|
||
|
||
Printed all double excitations greater than 0.019812
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total MP2 energy: -198.7454221375
|
||
Total CC2 energy: -198.7474532074
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9888757 | 26.90868 | 217033.132 | 97.78 |
|
||
| ^1Ag | 2 | 1.0828123 | 29.46482 | 237649.817 | 97.04 |
|
||
| ^1Ag | 3 | 1.2282577 | 33.42259 | 269571.406 | 97.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9231020 | 25.11888 | 202597.468 | 99.36 |
|
||
| ^3Ag | 2 | 0.9616332 | 26.16737 | 211054.095 | 99.21 |
|
||
| ^3Ag | 3 | 1.1641863 | 31.67912 | 255509.365 | 99.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 |
|
||
| ^1B3u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 |
|
||
| ^1B3u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 |
|
||
| ^3B3u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 |
|
||
| ^3B3u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6242270 | 16.98608 | 137001.993 | 97.00 |
|
||
| ^1B2u | 2 | 1.0347875 | 28.15800 | 227109.597 | 97.81 |
|
||
| ^1B2u | 3 | 1.2538795 | 34.11980 | 275194.738 | 95.88 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5922945 | 16.11715 | 129993.626 | 99.01 |
|
||
| ^3B2u | 2 | 0.9793604 | 26.64975 | 214944.754 | 99.27 |
|
||
| ^3B2u | 3 | 1.2157191 | 33.08140 | 266819.496 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9847311 | 26.79590 | 216123.501 | 97.56 |
|
||
| ^1B1g | 2 | 0.9888757 | 26.90868 | 217033.137 | 97.39 |
|
||
| ^1B1g | 3 | 1.3345184 | 36.31409 | 292892.931 | 95.93 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9616338 | 26.16739 | 211054.215 | 99.21 |
|
||
| ^3B1g | 2 | 0.9857202 | 26.82281 | 216340.576 | 99.12 |
|
||
| ^3B1g | 3 | 1.3210271 | 35.94698 | 289931.939 | 98.62 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7636500 | 20.77997 | 167601.803 | 97.46 |
|
||
| ^1B1u | 2 | 0.8070358 | 21.96056 | 177123.877 | 97.14 |
|
||
| ^1B1u | 3 | 1.1219388 | 30.52951 | 246237.098 | 96.79 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7152308 | 19.46242 | 156975.022 | 99.26 |
|
||
| ^3B1u | 2 | 0.7452734 | 20.27992 | 163568.610 | 99.17 |
|
||
| ^3B1u | 3 | 1.0874771 | 29.59176 | 238673.639 | 98.98 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 |
|
||
| ^1B2g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 |
|
||
| ^1B2g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 |
|
||
| ^3B2g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 |
|
||
| ^3B2g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6743017 | 18.34868 | 147992.124 | 97.28 |
|
||
| ^1B3g | 2 | 0.8395948 | 22.84654 | 184269.768 | 97.06 |
|
||
| ^1B3g | 3 | 1.1968459 | 32.56783 | 262677.312 | 95.54 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6554564 | 17.83588 | 143856.056 | 99.11 |
|
||
| ^3B3g | 2 | 0.8299117 | 22.58305 | 182144.571 | 99.04 |
|
||
| ^3B3g | 3 | 1.1716462 | 31.88211 | 257146.606 | 98.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7636498 | 20.77997 | 167601.764 | 97.46 |
|
||
| ^1Au | 2 | 0.7661943 | 20.84921 | 168160.203 | 97.54 |
|
||
| ^1Au | 3 | 1.5600843 | 42.45205 | 342398.918 | 95.87 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7452745 | 20.27995 | 163568.841 | 99.17 |
|
||
| ^3Au | 2 | 0.7678480 | 20.89421 | 168523.155 | 99.10 |
|
||
| ^3Au | 3 | 1.5466005 | 42.08514 | 339439.577 | 98.60 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7585774862
|
||
2 ^1Ag -197.6646409572
|
||
3 ^1Ag -197.5191954940
|
||
1 ^3Ag -197.8243512142
|
||
2 ^3Ag -197.7858199871
|
||
3 ^3Ag -197.5832668693
|
||
1 ^1B3u -198.1232261915
|
||
2 ^1B3u -197.7126657361
|
||
3 ^1B3u -197.4935737095
|
||
1 ^3B3u -198.1551586607
|
||
2 ^3B3u -197.7680928365
|
||
3 ^3B3u -197.5317341205
|
||
1 ^1B2u -198.1232261915
|
||
2 ^1B2u -197.7126657361
|
||
3 ^1B2u -197.4935737095
|
||
1 ^3B2u -198.1551586607
|
||
2 ^3B2u -197.7680928365
|
||
3 ^3B2u -197.5317341205
|
||
1 ^1B1g -197.7627220728
|
||
2 ^1B1g -197.7585774639
|
||
3 ^1B1g -197.4129348100
|
||
1 ^3B1g -197.7858194380
|
||
2 ^3B1g -197.7617330068
|
||
3 ^3B1g -197.4264260826
|
||
1 ^1B1u -197.9838031989
|
||
2 ^1B1u -197.9404174352
|
||
3 ^1B1u -197.6255144259
|
||
1 ^3B1u -198.0322223744
|
||
2 ^3B1u -198.0021797788
|
||
3 ^3B1u -197.6599760835
|
||
1 ^1B2g -198.0731514685
|
||
2 ^1B2g -197.9078583586
|
||
3 ^1B2g -197.5506073006
|
||
1 ^3B2g -198.0919967839
|
||
2 ^3B2g -197.9175414685
|
||
3 ^3B2g -197.5758070520
|
||
1 ^1B3g -198.0731514685
|
||
2 ^1B3g -197.9078583586
|
||
3 ^1B3g -197.5506073006
|
||
1 ^3B3g -198.0919967839
|
||
2 ^3B3g -197.9175414685
|
||
3 ^3B3g -197.5758070520
|
||
1 ^1Au -197.9838033748
|
||
2 ^1Au -197.9812589381
|
||
3 ^1Au -197.1873689342
|
||
1 ^3Au -198.0021787246
|
||
2 ^3Au -197.9796052077
|
||
3 ^3Au -197.2008526843
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total RSTAR energy: -198.7474532074
|
||
Total CCSD energy: -198.7520828636
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9890861 | 26.91440 | 217079.300 | 97.50 |
|
||
| ^1Ag | 2 | 1.0890619 | 29.63488 | 239021.447 | 96.92 |
|
||
| ^1Ag | 3 | 1.2304315 | 33.48174 | 270048.489 | 96.83 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9230731 | 25.11810 | 202591.127 | 99.38 |
|
||
| ^3Ag | 2 | 0.9624744 | 26.19026 | 211238.723 | 99.22 |
|
||
| ^3Ag | 3 | 1.1646223 | 31.69098 | 255605.045 | 99.04 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 |
|
||
| ^1B3u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 |
|
||
| ^1B3u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 |
|
||
| ^3B3u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 |
|
||
| ^3B3u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6299209 | 17.14102 | 138251.656 | 96.98 |
|
||
| ^1B2u | 2 | 1.0334524 | 28.12167 | 226816.573 | 97.37 |
|
||
| ^1B2u | 3 | 1.2550906 | 34.15275 | 275460.535 | 95.25 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5970155 | 16.24562 | 131029.757 | 99.08 |
|
||
| ^3B2u | 2 | 0.9764175 | 26.56967 | 214298.879 | 99.17 |
|
||
| ^3B2u | 3 | 1.2149970 | 33.06175 | 266661.007 | 98.64 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9856794 | 26.82170 | 216331.627 | 97.34 |
|
||
| ^1B1g | 2 | 0.9890860 | 26.91440 | 217079.285 | 97.04 |
|
||
| ^1B1g | 3 | 1.3350851 | 36.32951 | 293017.314 | 94.90 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9624747 | 26.19027 | 211238.771 | 99.22 |
|
||
| ^3B1g | 2 | 0.9859331 | 26.82861 | 216387.310 | 99.11 |
|
||
| ^3B1g | 3 | 1.3237781 | 36.02183 | 290535.700 | 98.57 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7648116 | 20.81158 | 167856.745 | 97.21 |
|
||
| ^1B1u | 2 | 0.8114002 | 22.07932 | 178081.751 | 96.98 |
|
||
| ^1B1u | 3 | 1.1273597 | 30.67702 | 247426.849 | 96.66 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7156469 | 19.47374 | 157066.343 | 99.28 |
|
||
| ^3B1u | 2 | 0.7466689 | 20.31789 | 163874.880 | 99.18 |
|
||
| ^3B1u | 3 | 1.0906578 | 29.67831 | 239371.725 | 99.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 |
|
||
| ^1B2g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 |
|
||
| ^1B2g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 |
|
||
| ^3B2g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 |
|
||
| ^3B2g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6761044 | 18.39774 | 148387.772 | 97.03 |
|
||
| ^1B3g | 2 | 0.8413544 | 22.89442 | 184655.945 | 96.79 |
|
||
| ^1B3g | 3 | 1.2024414 | 32.72009 | 263905.377 | 94.94 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6573838 | 17.88832 | 144279.074 | 99.12 |
|
||
| ^3B3g | 2 | 0.8314050 | 22.62368 | 182472.297 | 99.05 |
|
||
| ^3B3g | 3 | 1.1762188 | 32.00654 | 258150.196 | 98.42 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7648116 | 20.81158 | 167856.748 | 97.21 |
|
||
| ^1Au | 2 | 0.7674898 | 20.88446 | 168444.544 | 97.34 |
|
||
| ^1Au | 3 | 1.5605514 | 42.46476 | 342501.443 | 95.01 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7466690 | 20.31790 | 163874.912 | 99.18 |
|
||
| ^3Au | 2 | 0.7690591 | 20.92716 | 168788.951 | 99.11 |
|
||
| ^3Au | 3 | 1.5476463 | 42.11360 | 339669.098 | 98.46 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7629967868
|
||
2 ^1Ag -197.6630210103
|
||
3 ^1Ag -197.5216514031
|
||
1 ^3Ag -197.8290097600
|
||
2 ^3Ag -197.7896084138
|
||
3 ^3Ag -197.5874605771
|
||
1 ^1B3u -198.1221619624
|
||
2 ^1B3u -197.7186305056
|
||
3 ^1B3u -197.4969923071
|
||
1 ^3B3u -198.1550673576
|
||
2 ^3B3u -197.7756653185
|
||
3 ^3B3u -197.5370859035
|
||
1 ^1B2u -198.1221619624
|
||
2 ^1B2u -197.7186305056
|
||
3 ^1B2u -197.4969923071
|
||
1 ^3B2u -198.1550673576
|
||
2 ^3B2u -197.7756653185
|
||
3 ^3B2u -197.5370859035
|
||
1 ^1B1g -197.7664034374
|
||
2 ^1B1g -197.7629968535
|
||
3 ^1B1g -197.4169977316
|
||
1 ^3B1g -197.7896081968
|
||
2 ^3B1g -197.7661497248
|
||
3 ^3B1g -197.4283048002
|
||
1 ^1B1u -197.9872712525
|
||
2 ^1B1u -197.9406826982
|
||
3 ^1B1u -197.6247231768
|
||
1 ^3B1u -198.0364359405
|
||
2 ^3B1u -198.0054139641
|
||
3 ^3B1u -197.6614250230
|
||
1 ^1B2g -198.0759784198
|
||
2 ^1B2g -197.9107284658
|
||
3 ^1B2g -197.5496414796
|
||
1 ^3B2g -198.0946990276
|
||
2 ^3B2g -197.9206778958
|
||
3 ^3B2g -197.5758640140
|
||
1 ^1B3g -198.0759784198
|
||
2 ^1B3g -197.9107284658
|
||
3 ^1B3g -197.5496414796
|
||
1 ^3B3g -198.0946990276
|
||
2 ^3B3g -197.9206778958
|
||
3 ^3B3g -197.5758640140
|
||
1 ^1Au -197.9872712386
|
||
2 ^1Au -197.9845930441
|
||
3 ^1Au -197.1915314491
|
||
1 ^3Au -198.0054138164
|
||
2 ^3Au -197.9830238067
|
||
3 ^3Au -197.2044365632
|
||
|
||
|
||
Total SCF energy: -198.2330905829
|
||
Total RSTAR energy: -198.7520828636
|
||
Total CC3 energy: -198.7624197633
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1Ag | 1 | 0.9906123 | 26.95593 | 217414.266 | 97.05 |
|
||
| ^1Ag | 2 | 1.0897530 | 29.65369 | 239173.145 | 96.11 |
|
||
| ^1Ag | 3 | 1.2305884 | 33.48601 | 270082.940 | 95.96 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Ag | 1 | 0.9259281 | 25.19579 | 203217.734 | 99.27 |
|
||
| ^3Ag | 2 | 0.9646326 | 26.24899 | 211712.389 | 99.08 |
|
||
| ^3Ag | 3 | 1.1659386 | 31.72680 | 255893.945 | 98.81 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 |
|
||
| ^1B3u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 |
|
||
| ^1B3u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 |
|
||
| ^3B3u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 |
|
||
| ^3B3u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2u | 1 | 0.6318526 | 17.19358 | 138675.624 | 96.32 |
|
||
| ^1B2u | 2 | 1.0326488 | 28.09980 | 226640.210 | 96.87 |
|
||
| ^1B2u | 3 | 1.2540488 | 34.12440 | 275231.887 | 93.34 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2u | 1 | 0.5993748 | 16.30982 | 131547.567 | 98.88 |
|
||
| ^3B2u | 2 | 0.9757049 | 26.55028 | 214142.466 | 99.00 |
|
||
| ^3B2u | 3 | 1.2141190 | 33.03786 | 266468.314 | 97.91 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1g | 1 | 0.9875523 | 26.87266 | 216742.665 | 96.85 |
|
||
| ^1B1g | 2 | 0.9906117 | 26.95591 | 217414.131 | 96.47 |
|
||
| ^1B1g | 3 | 1.3330591 | 36.27438 | 292572.641 | 91.22 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1g | 1 | 0.9646368 | 26.24910 | 211713.314 | 99.08 |
|
||
| ^3B1g | 2 | 0.9878838 | 26.88168 | 216815.425 | 98.93 |
|
||
| ^3B1g | 3 | 1.3236815 | 36.01921 | 290514.514 | 97.92 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1u | 1 | 0.7665469 | 20.85880 | 168237.603 | 96.69 |
|
||
| ^1B1u | 2 | 0.8129670 | 22.12196 | 178425.620 | 96.38 |
|
||
| ^1B1u | 3 | 1.1290283 | 30.72242 | 247793.063 | 95.80 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1u | 1 | 0.7183160 | 19.54637 | 157652.130 | 99.14 |
|
||
| ^3B1u | 2 | 0.7487971 | 20.37580 | 164341.957 | 99.02 |
|
||
| ^3B1u | 3 | 1.0928035 | 29.73669 | 239842.634 | 98.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 |
|
||
| ^1B2g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 |
|
||
| ^1B2g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 |
|
||
| ^3B2g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 |
|
||
| ^3B2g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B3g | 1 | 0.6774795 | 18.43515 | 148689.559 | 96.44 |
|
||
| ^1B3g | 2 | 0.8430195 | 22.93973 | 185021.392 | 96.07 |
|
||
| ^1B3g | 3 | 1.2007089 | 32.67295 | 263525.151 | 92.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B3g | 1 | 0.6592989 | 17.94044 | 144699.379 | 98.94 |
|
||
| ^3B3g | 2 | 0.8337418 | 22.68727 | 182985.183 | 98.84 |
|
||
| ^3B3g | 3 | 1.1748698 | 31.96983 | 257854.107 | 97.56 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1Au | 1 | 0.7665433 | 20.85870 | 168236.798 | 96.69 |
|
||
| ^1Au | 2 | 0.7693250 | 20.93440 | 168847.311 | 96.84 |
|
||
| ^1Au | 3 | 1.3829343 | 37.63156 | 303519.000 | 0.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3Au | 1 | 0.7487997 | 20.37588 | 164342.542 | 99.02 |
|
||
| ^3Au | 2 | 0.7710266 | 20.98070 | 169220.778 | 98.92 |
|
||
| ^3Au | 3 | 1.3289273 | 36.16195 | 291665.824 | 0.03 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1Ag -197.7718074688
|
||
2 ^1Ag -197.6726667224
|
||
3 ^1Ag -197.5318313321
|
||
1 ^3Ag -197.8364916274
|
||
2 ^3Ag -197.7977871328
|
||
3 ^3Ag -197.5964811478
|
||
1 ^1B3u -198.1305671232
|
||
2 ^1B3u -197.7297709762
|
||
3 ^1B3u -197.5083710021
|
||
1 ^3B3u -198.1630449415
|
||
2 ^3B3u -197.7867148892
|
||
3 ^3B3u -197.5483007783
|
||
1 ^1B2u -198.1305671232
|
||
2 ^1B2u -197.7297709762
|
||
3 ^1B2u -197.5083710021
|
||
1 ^3B2u -198.1630449415
|
||
2 ^3B2u -197.7867148892
|
||
3 ^3B2u -197.5483007783
|
||
1 ^1B1g -197.7748675079
|
||
2 ^1B1g -197.7718080844
|
||
3 ^1B1g -197.4293607112
|
||
1 ^3B1g -197.7977829167
|
||
2 ^3B1g -197.7745359916
|
||
3 ^3B1g -197.4387382289
|
||
1 ^1B1u -197.9958728339
|
||
2 ^1B1u -197.9494528129
|
||
3 ^1B1u -197.6333914847
|
||
1 ^3B1u -198.0441037993
|
||
2 ^3B1u -198.0136227026
|
||
3 ^3B1u -197.6696163049
|
||
1 ^1B2g -198.0849402762
|
||
2 ^1B2g -197.9194002658
|
||
3 ^1B2g -197.5617108159
|
||
1 ^3B2g -198.1031208766
|
||
2 ^3B2g -197.9286779152
|
||
3 ^3B2g -197.5875499936
|
||
1 ^1B3g -198.0849402762
|
||
2 ^1B3g -197.9194002658
|
||
3 ^1B3g -197.5617108159
|
||
1 ^3B3g -198.1031208766
|
||
2 ^3B3g -197.9286779152
|
||
3 ^3B3g -197.5875499936
|
||
1 ^1Au -197.9958765010
|
||
2 ^1Au -197.9930947987
|
||
3 ^1Au -197.3794854314
|
||
1 ^3Au -198.0136200386
|
||
2 ^3Au -197.9913931615
|
||
3 ^3Au -197.4334924759
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 18547.327 3642.389
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:08:11 2019
|
||
Host name : nazare014.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 5 hours 9 minutes 8 seconds
|
||
Total wall time used in DALTON: 1 hour 0 minutes 43 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 11:08:11 2019
|
||
Host name : nazare014.cluster
|